ChemWiki - User contributions [en]

User talk:Sw4512org

2015-03-26T10:31:58Z

Ad1511: Created page with "Nice introduction about the different methodologies and their different accuracy and applications. 1.1 Part 1 (45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dim..."

Nice introduction about the different methodologies and their different accuracy and applications.

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)- 10

Good results, as well as the explanation of the kinetic/thermodynamic control of the equilibriums. Also, good discussion about the differences in the energies.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 10

Great job obtaining the 8 different conformations! And again, great discussion comparing the different conformers. Regarding the hyperstability of the alkenes, nice job with the modelling and also finding literature that supports the results.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 25

Really impressed about your work, you have done a great work! You have done extra work and your discussion is very complete and very interesting.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 5
Again, well done finding the crystal structures and you have put together a very interesting discussion.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 5
Good job and well done trying to compare the results with other calculations in the literature.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 35

OR: well done finding literature values for the different molecules an good discussion about the difference found in the values in between the enantiomers. Also, great that you did extra and included the IR besides the VCD even though you were´t asked for it.
EE: again you have done extra work here! Very very good job and also, it´s great that you have been able to find literature values for all the ee that you present.

1.2.4&5 NCI and QTAIM Analysis for the Transition State (6%)- 6
Good presentation of the results as well as discussion.

1.2.6 New Candidates- 4%
Good suggestion and well done including literature that supports why this can be a good candidate for future years!

General Comments: You have done an amazing work, not only you have answered everything, but you have done extra job. You have as well discussed and criticise the accuracy of the different computational methods applied, which is great. I have enjoyed marking your report. Well deserved full mark :)

Mark: 100%

Talk:Mod:kl1111syn

2015-03-04T10:05:59Z

Ad1511: Created page with "MARK: 61 General Comments: You could have added a brief introduction about what methods are you using for this exercise and what are the advantages and disadvantages of the...."

MARK: 61

General Comments: You could have added a brief introduction about what methods are you using for this exercise and what are the advantages and disadvantages of the. Very little effort in the second part, next time I advise you to read better the exercises, ask your demonstrators and plan better your work to finish everything.

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)- 9

You obtain the correct energies, you could have extended longer the explanation about what the kinetic control involves.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%)- 10

You mentioned that 7 conformations may exist, you could have extended a bit more, mentioning which ones and why do you believe so. But well done, obtaining four possible conformations, good job. Your ranking is correct and your discussion about the bonds is good.

Good and complete discussion about the hyperstability.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 20%

Well done modelling and obtaining both molecules, however, you mention that molecule 18 was chosen for the spectroscopic analysis, you should have provided a reasonable explanation for this. In the discussion of you HNMR you mention that some shifts are coloured in red, this is not the case in your graph, I am going to have faith in you and think that these are your original results and you didn´t copy the text. In the CNMR you have some peaks whose deviation from literature are markedly higher than the others, these correspond to atoms with have special features, you should have discussed this. You cannot be awarded with the full mark in this exercise, even though you have done a good job obtaining the spectrum and the literature results.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 5
Good work, well done finding the structures and very complete discussion.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 5
Good results and well done finding the experimental NMRs, the discussion a bit vague, but good work.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 10
You have only calculated the OR for one of the epoxides, you should have done this exercise for two epoxides. Also, you haven't calculated the enantiomeric excess for the epoxides, which was the main problem in this exercise. But even though you weren't asked,you have discussed the different transition states, so I am going to award you with 10/35%.

You can read this at the beginning of the exercise: "You will need therefore to model two epoxides from the following selection of four. Choose any two epoxides you prefer, e.g. you could compare the computational data with the obtained data for the epoxides you synthesised in the lab."

1.2.4 NCI Analysis for the Transition State and QTAIM - 2/6

Very poor discussion.

1.2.5 Suggesting new candidates for investigations - 0
Not done

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Talk:Mod:lt912 organic

2015-02-04T11:47:36Z

Ad1511: Created page with "TOTAL MARK: 100% 1.1 Part 1 (45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 8/10 Well done, good results and discussion. However, be careful when..."

TOTAL MARK: 100%

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 8/10

Well done, good results and discussion. However, be careful when you write statements like " The exo product would be expected to predominate under thermodynamic conditions as it is lower in energy than the endo product, which is expected to predominate under kinetic conditions due to a lower energy transition state.", always try to support this type of statements either with your results or published work.

You obtain the correct results for this molecules. I like the way you present your results, in the table with a third column comparing both molecules. Also, excellent discussion, you describe all the differences with detail and very reasonable, good work!

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%)- 10/10

Well done realising and modelling 4 different conformations for each compound. Very complete discussion, well done spotting unexpected results and finding an explanation for them, this is what you must do when you are doing research. Great work!

Also, nice explanation about the hyperstability of the alkene and very well justified.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 25/25 + 3

Nice contribution modelling and calculating the energy for those three conformers (3 bonus points here), you obtain the correct ranking and calculating the equilibrium constant of the equilibrium, great job! Regarding the spectrum, again, congratulations, the results you present here are what is expected, you cover all the points.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 4

Good job finding the structures in the data base and good discussion. However, you don´t mention from where you obtained the shi precursor structure, or make any reference to where you obtained the crystal strcuture.

1.2.2 The Calculated NMR Properties of the Epoxides (5%) - 5

Well done computing the different spectra and very complete discussion about the integrity.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 35%

Well done including an introduction to the exercise and the relevance of computational calculations for this type of problems.

Good results, and great job finding all the values in the literature and including more than one reference for each compound. Also, good results with the VCD calculations.- 15%

Regarding the enantiomeric excess calculations, great job and well done finding experimental values for these. -20%

1.2.4 NCI Analysis for the Transition State & QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation - 6%

1.2.6 New Candidates - 4

Very good suggestion, great work!

General Comments: You have done a great work, congratulations! Only a couple of minor things, however due to the extra work you do in 1.1.3, you deserve full mark for this exercise, well done!

Talk:Mod:JPS1123

2015-01-06T10:08:59Z

Ad1511: Created page with "TOTAL MARK: 95% General comments: Well done including an introduction of what is going to be studied in this exercise, as well as a brief description of the different program..."

TOTAL MARK: 95%

General comments: Well done including an introduction of what is going to be studied in this exercise, as well as a brief description of the different programmes/theory used. Perhaps you could also have added a brief discussion about the methods used for the calculations, (i.e. MM vs DFT).
Overall the lay out of the report is very neat and clear.

1.1 Part 1 (45%)
1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)- 8/10
I. Well done obtaining the correct structures for the exo and end and discussing the kinetic control of the equilibrium. But, you should have included a quote to the literature here to support statements like 'However it is known that the endo product is the major product of the reaction and thus the reaction must be under kinetic control.' Also, a more detailed comparison of the different energy terms is required to be awarded with the full mark for this exercise. - 3/5

II. This part is much better done, you include what I told you that it was missing in your previous response, well done! - 5/5

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%)- 8.5/10
Well done obtaining the correct conformations, specially obtaining such a low energy for molecule 9! You obtain the correct ranking, also I think that you made a mistake in your table though, where is written optimized boat it should be chair instead of boat, however I think that you know that that conformation is a chair as you mention it in the text. Be careful with this small mistakes, anyway I am not going to reduce your mark for this. - 5/5

Good discussion about the hyperstability of the these alkenes, also you could have modelled the parent hydrocarbons with the single bond in order to support your statement, it would have been a very good contribution to your discussion that would have given you the full mark for this question. Next time, try and use more the help of the demonstrators, as this would have been told to you… 3.5/5

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 23/25
Good job calculating the spectrum and finding literature value for the, However, you could have compared them by doing some data manipulations, i.e. you could have averaged the chemical shift of the protons with the same chemical environment. Good and complete discussion even though missing the comparison of the HNMR.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)- 5/5
Well done finding the crystal structures and describing their major features.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 2.5/5
You are missing the most important part of this exercise, the comparison with the literature values. Sorry, but even though you did the calculations you cannot be awarded with the dull mark for this exercise.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%)- 35+3
Well done calculating and finding the OR values in the literature and very interesting discussion, next time, present data like this in a table too, this would help the reader following your text much better. Also, good job with the VCD, next time, try and put them in the same scale or at least the same size. - 15/15%

Regarding the enantiomeric excess, great job! You only needed to do one shi and one jacobsen, but you have done extra job. The results are very nicely presented and discussed as well as compared with literature, great effort! I am going to give you a bonus for this exercise.

1.2.4 NCI and QTAIM Analysis for the Transition State- 6/6
Well done and nice discussion.

1.2.6 New Candidates- 4/4
Well done!

Talk:Mod:otr12SYNTHESIS

2015-01-06T10:05:24Z

Ad1511: Created page with "TOTAL MARK: 99% 1.1 Part 1 (45%) - 43/45 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 10/10 Very good job, your results are correct, and the discussio..."

TOTAL MARK: 99%

1.1 Part 1 (45%) - 43/45

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 10/10
Very good job, your results are correct, and the discussion is very complete. Well done extending the experiment by using QM methods to obtain better optimised structures.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 10/10
Good results and very complete discussion, well done modelling the parent alkenes to test the hyperstability of these alkenes.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%)- 23/25
Good job obtaining the different spectrum, also is a nice contribution the fact that you compared the HNMR spectrum of different conformations. Your discussion is very complete and appropriate. I would suggest you for next time that you need to present so many values, instead or in addition of using tables, use a graphical representation so the results are much easier to read and interpret. Also, the same deviation analysis that you have done for the CNMR should have been done for the HNMR, doing some manipulation of the results from the calculations for instance averaging some of the chemical displacement for protons with the same chemical environment.

1.2 Part 2 (55%) - 53% + 3% bonus

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) - 5/5
Good job finding the structures in data bases and very interesting discussion about their features.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 4/5
Good job calculating the NMRs, but as I said before, you should have tried and compared the calculated HNMRs with the literature, this coulees have been done by doing some manipulation of the data. Also, next time you present data like this, include all the parameters used for your calculation, i.e. solvent used.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%)- 35+3%
Well done obtaining the OR for the different enantiomers and finding literature values for them! And also good job judging the experimental values, as OR is a very tricky parameter to obtain whose value is subjected to multiple experimental factors. Also, nice job with the VCD and your discussion about ECD. - 15/15

Regarding the enantiomeric excess, great job! You only needed to do one shi and one jacobsen, but you have chosen to do all! It is very nicely presented and all the results presented are discussed and compared with literature, great effort! I am going to give you a bonus for this exercise.

1.2.4 NCI and QTAIM - 5/6
Good job, probably is better your NCI analysis, as your QTAIM is a bit too short, however, well done comparing both methods.

1.2.6 New Candidates - 4/4
Nice suggestions!

General Comments:
Very good laid out, you have put a great effort in this report. Only minor things missing, but due to the extra effort put in the enantiomeric excess calculation exercise and the excellent laid out and discussion, you deserve a bonus mark. To sum up, great job, the report is very easy to read and is written very well structured and using appropriate language to present each problem and then discuss the results that have been obtained.

Talk:MOD:JG1C

2015-01-06T10:01:08Z

Ad1511: Created page with "TOTAL MARK: 46% 1.1 Part 1 (45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 9/10 i. Well done, the results are correct and it´s very positive the c..."

TOTAL MARK: 46%

1.1 Part 1 (45%)
1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 9/10

i. Well done, the results are correct and it´s very positive the comparison of your results with other calculations in the literature. 5/5

ii. Very interesting discussion, good job, you should have also included something about the control of the equilibrium. 4/5

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 3/10

Very interesting introduction, but your response is missing a lot of information in order to be awarded with the full mark of this questions. To begin with, you should have modelled the chair and boat for both conformers in order to obtain the most favourable conformation for each. Do you think that a twist boat is the preferred conformation for compound 9? Also, compound 10 is not strictly a chair, in my opinion and by looking at the high value that you obtain for the total energy, it looks more like a twist chair. I believe that you should have spent more time in this exercise. You cannot be awarded with the full mark for this question as you should have modelled at least a chair and a boat for each and compare the energies. - 3/5

You are missing half of the exercise, as you don´t discuss the difference in the energy components in between both and also you don´t explain at all the hyperstability of these alkenes. - 0/5

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%)- 10/25

Even though you mention it in the text, you should have shown it. There is no comparison with the literature, this is the major objective of this exercise. Very poorly answered.

1.2 Part 2 (55%)
1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)- 5/5

Well done finding the crystal structures.

1.2.2 The Calculated NMR Properties of the Epoxides (5%)- 2/5

Again, there is no comparison with the literature or any discussion at all, very poorly answered.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 17/35

Well done with OR calculations and finding literature values for the 4 of them. You could have also included the VCD analysis here as you are asked for it. - 12/15
Regarding the enantiomeric excess this exercise is very incomplete. 5/20

1.2.4 NCI and QTAIM Analysis for the Transition State - 0
Not answered

1.2.6 New Candidates - 0
Not answered

General Comments: You didn´t spend enough time in this exercise, you should have managed your time better. Also, at the very beginning you could have included an introduction to the experiment, what methods you were going to use and why, this would have made the report easier to read.

Talk:Mod:pjmo

2014-12-20T10:16:35Z

Ad1511: Created page with "'''TOTAL MARK: 100%''' 1.1 Part 1 (45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)- 10/10 Very good job! Good results and discussion, also very well..."

'''TOTAL MARK: 100%'''

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)- 10/10

Very good job! Good results and discussion, also very well comparing your results with previous calculations done in the literature.
In the second table where you present the energy decomposition of the dihydro-derivative, is a bit confusing as you put the total energy in kJ/mol but the energy decomposition in kcal/mol…I am going to have faith and believe that these are your results, but next time please try and be consistent with the units when expressing your results. Also, well done with the discussion, very neat and complete, I specially liked the way you explain the difference in the total angle bending energy relating it with the olefin angle.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 10/10

You made a nice introduction at the beginning, well done!. Also it´s good that you explain the possible different conformations and argue why you have chosen the two you presented. Well presented the different conformations, and very good energies, actually better than what others have reported in the past for the higher energy conformers. Very complete discussion about your results, and well done supporting your statements with literature.
Very complete explanation about the hypeprstability of the alkenes. Excellent work!

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 25/25

Even though you don´t present the two different conformers, you realised the existence of more than one possible conformation and you mention other´s results that support your hypothesis about the chair being the most likely conformation. Well spotted the limitations of your calculations and you find a very good solution, excellent job! The difference with the literature of your computer NMR are very well discussed.

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)- 5/5

Well done finding both structures, and very interesting discussion about both of them.

1.2.2 The Calculated NMR Properties of the Epoxides (5%) - 3.5/5

Well done doing both calculations and comparing them with literature values, however the discussion here is missing, can you conclude that they agree well with experimental studies?

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%) - 40/35

Well done calculating the optical rotation and finding different values in the literature for them. It's not clear in your table which enantiomers you computed, however you mention it later in the text, so problem solved, however next time you should report something like this, make it clear as that´s the main propose of this exercise. Also, well done being critical with the experimental values of the OR, you are right about the dependancy of its value with different experimental conditions. - 15/15

Regarding the VCD, would you expect something different for the different enantiomers, perhaps you could have added the calculations of the opposite enantiomers here.

Very complete discussion about the enantiomer excess, great done! You deserve a bonus here as you have done an intense research about it. (20 + 5)/20

1.2.4 NCI and QTAIM Analysis for the Transition State- 5/6
Good job and discussion, even though for QTAIM is a bit too vague…

1.2.6 New Candidates . 4/4
Nice! Thanks for this I will let Laura know and who knows perhaps next year they are using your suggestion for the experiment :)

General Comments:

I can´t award you with a mark above 100%, even though you deserve it because of the bonus mark. Overall it has been an excellent report. Just be careful about the units in the first exercise, as you should try to always be consistent with the units when you present your results. However, I have to congratulate you because you have done an intense search in the literature to fully discuss all your results and all your statements in the discussion are supported with literature, definitely I am sure you would enjoy doing your research project next year and I don´t think you will struggle at any point if you choose to do it computational. I am very impressed with the excellent quality of this report and the effort you have put in it.

Talk:Mod:wd812org

2014-12-08T13:38:12Z

Ad1511: 49%

MARK: 49%

1.1 Part 1 (45%) - 22/45
I am missing finding a brief introduction and a small discussion about
MM and the different forcefields you could have applied and why MMFF94s
was your chosen one.
Overall the discussions in your script are very vague, you should have tried to find more experimental data in the literature and compare them with your results, as that´s how you check normally your calculations when doing computational chemistry. Alone, the results of the calculations doesn't tell you much, with this type of calculations you predict experimental outcomes, therefore, you will always need to present experimental results when presenting results of your calculations.

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%) - 4/10

Be careful with your writing, this sentence ("Cyclopentadiene dimerises
to produce the endo adn The formation of the endo and exo products were
manipulated below in Figure 1") is confusing...

Figure 1. The optimization results of the cyclopentadiene dimers -> Do
you mean Table 1? Be careful when naming your figures/tables, you should
include an appropriate notation for the figure/table and the title.

Also, you should have included a brief introduction of what you are
doing, not just a mere a recipe of what you did. I am finding this exercise very uncompleted.

Due to spelling mistakes and the lack of an introduction to this
exercise, you cannot be awarded with the full mark for this exercise.
However, your discussion about the control of the equilibrium and the
calculated energies are corrected. Also, in the second part of this exercise you were meant to discuss the kinetic vs thermodynamic control of the reaction, as well as introduce the exercise and discuss more deeply the main differences in the energetic terms for the different molecules.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%) - 3/10

Be careful with your conformations, molecule 10 is the other way around,
the first one is a boat and the second a chair. I think that's why your
energies are wrong, as always you would expect the chair conformation to
be more stable than the boat, due to the geometry of the molecule, you should have added a discussion about this in your script.
Besides that confusion, in this exercise you are meant to speak about
the hyperstability of this alkenes...

"Use the MMFF94s force-field to determine the most stable isomer (9 or
10), and to rationalise why the alkene reacts slowly (hint: read the
literature on hyperstable alkenes![6]. Pay particular attention to the
conformations of the resulting optimised structure, to see if any aspect
of these structures could be improved by further minimisations
(preceeded if necessary by a manual edit of the structure to move atoms
into more correct orientations)."

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25%) - 15/25

You should try and write your report using a more appropriate language, i.e. what you have done is generally written in past simple. Also, you don't need to detail step by step what you did, writing an introduction of the problem you are going to address, how you are going to solve it and why, then briefly explain the method used (avoiding bullet points) and finally your results with the appropriate discussion and main conclusions.

1. 3/5
In order to be awarded with the full mark in this section, you should have compared the energy of both conformations. Also, you don´t give any energy values for this compound, how do we know that you have obtained the most stable form here?

2. 12/20
I am certain that you could have used benzene as a solvent in these calculations. Also, you could have presented the analysis of the deviation from literature values in a more visual way (i.e. plotting atoms vs the deviation of the computed values vs literature values). But you do a good analysis about the possible sources of errors and even though you could have calculated the NMR using benzene as solvent, you managed to calculate both spectra.

1.2 Part 2 (55%)- 27/55

Well done, here you introduced briefly the exercise, you should have done the same in the first part.

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%) -5/5
Well done finding both structures and discussing some of their most interesting features using literature research.

1.2.2 The Calculated NMR Properties of the Epoxides (5%) 2/5

A comparison with the literature is missing. This is the main part of this exercise as the calculations are very straight forwards.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35%)- 16/35

Again, well done introducing the exercise, this is what should have been done in all the exercises of the first part, otherwise the report doesn´t flow.

1. Calculation of the chiroptical properties- 16/35

4/15
In this exercise comparing literature values with your calculated values is a significant part of the mark, but you don´t report any literature value. Also, the values for the OR that you obtained are very different of what is expected and other students have reported in the past. Because you don´t attach your log files or mention the energy of the systems, I don´t know what has happened with your models. Sorry, this exercise is very incomplete even though the VCD spectra look sensible.

12/20
Well done calculating the enantiomeric excess, the results are correct. However, you are supposed to compare this values with literature values too. Also your discussion and script is somehow misleading, please be careful with what you write.

NB: I could´t find this animation you mention here
To get better inspection of the transition state, the .log file of the configurations possess the lowest energy values(labelled red in the above table) is opened in Gaussview 5.0 The animation simulating the transition state can be obtained by checking the Result-->Vibration-->Starting Animation in Gaussview. The animation is then saved and uploaded onto the wiki page.

1.2.4 NCI Analysis for the Transition State- 3/3
Well done with the analysis and discussion.

1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation- 1/3
There is no discussion here.

1.2.6 New Candidates- 0/4
This part wasn´t answered.

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2014-10-03T12:09:38Z

Ad1511:

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2014-10-03T12:06:56Z

Ad1511:

Talk:Mod:jyn111cnjg

2014-04-05T13:20:04Z

Ad1511: Created page with "1.1 Part 1 (45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%) Nice work, both the results and the discussion are correct, the text is very neat, indwell..."

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)

Nice work, both the results and the discussion are correct, the text is very neat, indwell done supporting all the arguments presented with literature. (10/10%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)

Well done modelling all the different configurations for both compounds, you could have added the energy summary of the twist boat conformations in the table too. (5/5%) Also well done modeling the parent hydrocarbons to support your statement about the hyperstability of the alkenes. (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (20/25%)

How do you know that the structures you modeled are the ones with the lowest energy? Do you think there may be more possible configurations? (3/5%)

Well done calculating the spectra and comparing them with literature values, you could have calculate the deviation from literature and plot this to identify the most significant deviations. (17/20)

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Well done finding the structures and discussing the relevant parameters.

1.2.2 The Calculated NMR Properties of the Epoxides (3.5/5%)

Good work calculating the spectra and comparing them with literature values. Also, you could have analyze the deviation of the calculated from literature values to obtain a better description of the discrepancies. (3.5/5)

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)

Well done with the calculation of the OR, your calculated OR are very close to the literature values! (15/15%)

Well done calculating the enantiomeric excess for the compounds, and comparing them with published results. (20/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)

Well done with the analysis of the non covalent interactions and nice discussion about them.

1.2.6 New Candidates (3/4)

Good suggestion. Also you could have comment some of the physical properties that you can study with these methods.

General Comments: Great work!

Talk:Mod:Brooklyn99

2014-04-05T13:19:16Z

Ad1511:

1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)

Nice work, the results are correct and the discussion is very interesting, well written and the arguments supported with literature and data from the computational analysis. (10/10%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (7/10%)

Well done noticing the different conformations of each compounds, modeling them and comparing them in the discussion. Also, you should have included an explanation about the hyperstability of this type of alkenes.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25/25%)

Well done modeling them and discussing possible conformations for compound 17 and 18. (5/5%) Great work in the NMR analysis and realizing the effect of the heavy atom in the deviation analysis. (20/20%)

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Well done finding the structures and discussing the relevant parameters.

1.2.2 The Calculated NMR Properties of the Epoxides (0/5%)

This exercise is missing.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)

Well done with OR and finding literature values. (S,R)-1,2-dihydronaphthalene oxide value it´s a bit anomalous in the sense that you would expect a closer value to R,S but negative sign, this is probably an issue about how you modeled the enantiomer. (13/15%)

Well done calculating the enantiomeric excess for the different compounds, you mentioned literature values, for which of both compounds? Also, you could have specified the literature value to make your point more clear. (17/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6%)

This exercise is missing.

1.2.6 New Candidates (2/4%)

You should have added a more complete explanation of your choice, i.e. OR value, how easy is it to obtain this compound, are there experimental data available?

General Comments: Nice introduction about Computational Chemistry! You are right about the potential of Computational Chemistry and I agree that the results and conclusions have to be taken carefully. But in fact it´s a powerful tool to understand in detail the reactions and the dynamics of molecules that cannot be studied experimentally.

Also it´s a shame that you missed a couple of questions as you have had done a great work in all the questions answered! Be careful next time and try to answer all, you could have had extra 11%!

Very well written and supported with literature all over the report.

Talk:Mod:Brooklyn99

2014-04-05T13:18:57Z

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1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)

Nice work, the results are correct and the discussion is very interesting, well written and the arguments supported with literature and data from the computational analysis. (10/10%)

"This could be useful for cases where a particular property has a significant influence on the overall energy of the molecule. Avogadro 1.1 only uses classical mechanical optimisation techniques, and will not be as accurate as say the Gaussian package, which uses quantum mechanics."

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (7/10%)

Well done noticing the different conformations of each compounds, modeling them and comparing them in the discussion. Also, you should have included an explanation about the hyperstability of this type of alkenes.

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25/25%)

Well done modeling them and discussing possible conformations for compound 17 and 18. (5/5%) Great work in the NMR analysis and realizing the effect of the heavy atom in the deviation analysis. (20/20%)

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Well done finding the structures and discussing the relevant parameters.

1.2.2 The Calculated NMR Properties of the Epoxides (0/5%)

This exercise is missing.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)

Well done with OR and finding literature values. (S,R)-1,2-dihydronaphthalene oxide value it´s a bit anomalous in the sense that you would expect a closer value to R,S but negative sign, this is probably an issue about how you modeled the enantiomer. (13/15%)

Well done calculating the enantiomeric excess for the different compounds, you mentioned literature values, for which of both compounds? Also, you could have specified the literature value to make your point more clear. (17/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6%)

This exercise is missing.

1.2.6 New Candidates (2/4%)

You should have added a more complete explanation of your choice, i.e. OR value, how easy is it to obtain this compound, are there experimental data available?

General Comments: Nice introduction about Computational Chemistry! You are right about the potential of Computational Chemistry and I agree that the results and conclusions have to be taken carefully. But in fact it´s a powerful tool to understand in detail the reactions and the dynamics of molecules that cannot be studied experimentally.

Also it´s a shame that you missed a couple of questions as you have had done a great work in all the questions answered! Be careful next time and try to answer all, you could have had extra 11%!

Very well written and supported with literature all over the report.

Talk:Mod:Az999HD

2014-04-05T13:16:39Z

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1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)

Nice work, the results are correct and the discussion is very interesting, the text is very neat, it flows very nicely and all the arguments presented are supported with literature and data from the computational analysis. (10/10%)

The study about the transition state is a very nice contribution to the exercise.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)

Well done realizing the different conformations for both molecules, the results are correct and the discussion about the different energy components very complete. (5/5%)

Nice discussion about the hyeprpstability of the alkenes and well done modeling the hydrogenated derivates to support the arguments. (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (23/25%)

Well done modeling both compounds and explaining your choice, however, are you sure there is only one possible conformation for each? I believe you could have modeled a more stable configuration and discuss the energy differences. (3/5%)

Well done obtaining both spectra and comparing them in detail with literature values, the graphs you present are a very nice way to summarize the major deviations with literature values that you discussed very well. (20/20%)

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Well done finding the crystal structure of the different catalysts and discussing the relevant parameters of each.

1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)

Great job obtaining the spectra and comparing them in detail with literature values, again, nice way to represent the deviation from literature values and great discussion!

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)

Great work with the calculation of the OR, your calculated OR are very close to the literature values, well done! (15/15%)

Also, great work with the analysis of the vibrational circular dichroism.

Well done calculating the enantiomeric excess for the compounds, and comparing them with published results. (20/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)

Very nice analysis of the non covalent interactions.

1.2.6 New Candidates (4/4%)

Good suggestion, well done rationalizing and presenting the different properties that make this compound suitable for this type of study.

General Comments: You have done an excellent work, congratulations!

Talk:Mod:Ef111

2014-04-05T13:15:17Z

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1.1 Part 1 (45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)

Good work, the energies are correct and the discussion is very interesting and detailed. (10/10%)

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)

Well done realizing the different configurations, modeling them and comparing the different components of the energy! (5/5%)

Also, great job modeling the hydrogenated forms to test the hyperstability of the compounds! (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (23/25%)

It´s good that you modeled and optimized the conformations of the molecule before submitting the calculations. (5/5%) Also, well done finding literature values for both CNMR and NMR. But when comparing them with the calculated spectra, I believe that you could have represented this in a graphic way to make the comparison easier and clearer. But you analyzed and discussed the major deviations, in addition you included an extra analysis about the reactivity of the molecules, good job! (18/20%)

1.2 Part 2 (55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Good job, well done finding the crystal structures and discussing in depth their structures.

1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)

Well done finding literature values for both molecules, also you could have added an analysis of the deviation of the calculated values from literature values to make your answer perfect.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)

Great work with the calculation of the OR, your calculated OR are very close to the literature values! (15/15%)

Great work with the calculation of the enantiomeric excess for the transition excess, it is a really good idea to include the results in a table in a separated link and discuss deeply the implications of the results, well done! (20/20)

1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)

Again, well done with the analysis!

1.2.6 New Candidates (4/4%)

Good suggestion, well done rationalizing and presenting the different properties that make this compound suitable for this type of study.

General Comments: Congratulations you have done an excellent work, very little to add.

Talk:Mod:slockett

2014-03-20T12:08:47Z

Ad1511:

1.1 Part 1 (36.5/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)
Great work

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (8/10%)
Excellent work modelling all the different conformations of each intermediate! However, you didn´t discuss the hyperstability of the alkenes, unfortunately you cannot be awarded a full mark for this exercise. (8/10)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (18.5/25%)
Well done realizing the different configurations for both compounds, it would have been very interesting to proof you statement that you have also presented the other possibilities, rather than just the chairs. (3.5/5)
Well done with the NMR and nice analysis. However, I believe that plotting the deviation of the calculate values from literature in a graph would have made the analysis much easier. Also, you could have added a discussion about the biggest deviations including an possible explanation for this deviation. (15/20)

1.2 Part 2 (18.5/55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (4/5%)
Well done finding the structures and analyzing the different bond lengths, however, you could have extended your discussion, specially discussing more deeply the implications of the C-O bond lengths and the tBu distances.

1.2.2 The Calculated NMR Properties of the Epoxides (4.5/5%)
Well done obtaining the spectra and comparing them with literature values, so what conclusions you do draw from these analyses about the integrity of your models?

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (10/35%)
OR: Well done finding literature values. But the information you present is incomplete, for what wavelength are these values? Also, what are the enantiomers? (10/15%)

Enantiomer excess: Not answered… (0/20)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6)
Not answered.

1.2.6 New Candidates (0/4)
Not answered.

General Comments: Great idea adding an abstract! Also you have taken a lot of care about the formatting, making a very nice report. I am going to give you +5% for this. However, it´s a shame that you missed 30% of the exercise.

Talk:Mod:slockett

2014-03-20T12:08:28Z

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1.1 Part 1 (36.5/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)
Great work

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (8/10%)
Excellent work modelling all the different conformations of each intermediate! However, you didn´t discuss the hyperstability of the alkenes, unfortunately you cannot be awarded a full mark for this exercise. (8/10)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (18.5/25%)
Well done realizing the different configurations for both compounds, it would have been very interesting to proof you statement that you have also presented the other possibilities, rather than just the chairs. (3.5/5)
Well done with the NMR and nice analysis. However, I believe that plotting the deviation of the calculate values from literature in a graph would have made the analysis much easier. Also, you could have added a discussion about the biggest deviations including an possible explanation for this deviation. (15/20)

1.2 Part 2 (18.5/55%)
1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (4/5%)
Well done finding the structures and analyzing the different bond lengths, however, you could have extended your discussion, specially discussing more deeply the implications of the C-O bond lengths and the tBu distances.

1.2.2 The Calculated NMR Properties of the Epoxides (4.5/5%)
Well done obtaining the spectra and comparing them with literature values, so what conclusions you do draw from these analyses about the integrity of your models?

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (10/35%)
OR: Well done finding literature values. But the information you present is incomplete, for what wavelength are these values? Also, what are the enantiomers? (10/15%)

Enantiomer excess: Not answered… (0/20)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6)
Not answered.

1.2.6 New Candidates (0/4)
Not answered.

General Comments: Great idea adding an abstract! Also you have taken a lot of care about the formatting, making a very nice report. I am going to give you +5% for this. However, it´s a shame that you missed 30% of the exercise.

Talk:Mod:1234Abcd

2014-03-20T12:05:47Z

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1.1 Part 1 (37/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)
Well done with the modelling and obtaining the energies, the results are correct and the discussion about the control of the equilibrium too.

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (4/10%)
The energy if 9 is very high as you mentioned, the molecule shown in your link is not correct. Also, as you mentioned there are different conformations for the cyclohexane ring, if you have compared their energies you would have been awarded with a higher mark. (2/5)
Your discussion about the hyperstability of the intermediate is not complete, more can be said about the hyperstability of these alkenes rather than copying a quote from the literature. (2/5)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (23/25%)
Well done noticing the different possible conformations, and optimizing the energy of the chosen compound. (5/5%)
When comparing the calculated values with the literature ones, you could have plotted the absolute differences you obtained to make your results more visual. However, well done discussing the biggest differences and realizing the effect of the sulphur atoms in the chemical shifts of the neighboring carbons. You could have added a figure indicating the atom numbers to make it clearer for the reader too. (18/20%)

1.2 Part 2 (36.5/55%)
1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)
Well done, I believe that you could have made a deeper discussion about the anomeric centers of the shi catalyst. Anyways, good work.

1.2.2 The Calculated NMR Properties of the Epoxides (2.5/5%)
Well done calculating the spectra for the different expoxides, however you were supposed to compare them with literature values to obtain an idea of the integrity of the models you made, just presenting the spectra is only half of the work required in this exercise.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%)
Great work with the OR, good values for the different enantiomers and nice discussion! (15/15)
I believe that the values you present for the enantiomer excess is rounding up your results, you should have looked for literature values about the enantiomeric excess and compare them with the results you obtained. What do you mean with that note? Is not very appropriate to write comments like this in a report… (12/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (2/6%)
You missed the QTAIM analysis, also you could have extended your discussion…

1.2.6 New Candidates (0/4)
You missed this question.

General Comments:
Good work. Also, the report is very neat, but I believe that you could have included graphs and some models about the reactions/compounds you are studying, this would have made it easier to read and more attractive for the reader.

Talk:Mod:Zhou1c

2014-03-20T12:02:44Z

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1.1 Part 1 (28/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8/10%)
Well done with the modelling and obtaining the energies, the results are correct and the discussion about the control of the equilibrium too. You could have added a brief introduction before presenting your results. Also, you mentioned that the end dimer is the kinetic product, can you support this statement with literature?

1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (6/10%)
Both intermediates contain a ciclohexane ring, therefore, there are at least two possible conformations for each. You obtained the most stable conformation for each of the intermediate, so probably you modeled all the possibilities. However being this an exercise of organic chemistry, it would have been beneficial if you had mentioned this. (3/5)
About the hyperstability of the intermediates, the discussion is vague. You should have extended the description of this phenomena. Also modeling the parent hydrocarbon to test your assumption would have been a nice contribution to you results. (3/5)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (14/25%)
Next time, you should include an introduction describing what you have done, what molecule you decided to do the calculations on and why. Also, there are different conformations for this molecule, from you report I can´t tell if you noticed this. (0/5%)

In your graphs, I assume that instead of molecule number, you are plotting the different atoms, be careful when naming the axes. The discussion about the difference between the calculated and literature spectra is very vague. You could have extended it with a description of what atoms are actually showing the biggest difference and the reasons for this. (14/20)

1.2 Part 2 (18/55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (0/5%)
You missed this question.

1.2.2 The Calculated NMR Properties of the Epoxides (2/5%)
There is no discussion or comparison with literature values.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (13/35%)
In the table with the literature values, you didn´t include the reference for each, reaxys is not a valid reference, as you should have quoted the primary source here. In this exercise you are asked to calculate the OR values, you have just done literature search not the actual exercise... (3/15)
Well done calculating the enantiomeric excess, but there is no discussion! (10/20)

1.2.4 NCI and QTAIM Analysis for the Transition State (0/6)
This part is also missing.

1.2.6 New Candidates (3/4)
Good, but a discussion about the properties that have made you chosen this compound should have been in more detail.

General Comments: You should have written the report more carefully as there is no discussion/text in the second part of the report, also when you are presenting you results you should include a brief introduction describing what are you have done and why. There are a couple of questions not answered, I believe that if you had spent more time doing the report you would have been awarded with a much better mark.

Talk:Mod:Logopolis

2014-02-24T11:19:54Z

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'''1.1 Part 1 (43.5/ 45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Nice laid out, it´s great that you structured your response in this way.

Regarding the results, you obtained good results, the discussion is very interesting, and it´s great that you supported all your arguments with literature. Great work!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (8.5/10%)'''

Nice work. You have added a very interesting introduction and structured your report very well.

You mentioned that a variety of conformations were investigated, which ones? It would have been very beneficial that you have added them to your report and discuss them. However, you have done an extensive comparison of both compounds. (3.5/5%)

Nice and extensive explanation about the hyperstability of the alkenes. You have done great calculating the olfeinic strain. (5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25/25%)'''

Great job! You modeled both conformations, compared both to experimental spectra, assign the peaks and you the discussion is excellent.

This is a good example of an excellent answer to this exercise :)!

'''1.2 Part 2 (31.5/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Great work! Very nice discussion about the structures of the Shi and Jacobsen catalysts and nice laid out!

'''1.2.2 The Calculated NMR Properties of the Epoxides (2.5/5%)'''

You have done a great job, but only half of the exercise! You should also have presented the CNMR. If you don´t have experimental data for it, you could have found it in the literature… (2.5/5)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (14/35%)'''

OR: Well done by realizing the discrepancy with the literature value and good results for trans-β-methylstyrene oxide, what wavelength do you use to calculate the OR, what wavelength was used in the experiment you cite here? You had to calculate the OR for both compounds, why did you only do trans-beta-methylstyrene? It´s a shame I can only give you half mark for this exercise…(7/15%)

Good work with the calculations of the enantiomeric excess and nice discussion. I believe you could have added literature values for the enantiomeric excess.

Also, again you have only done half of the exercise, as you should also have done the same calculations for the Shi catalyst. (7/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Excellent! Great work, the discussion is very interesting and I really like the fact that you included the proposed mechanism by the QTAIM analysis.

'''1.2.6 New Candidates (4/4%)'''

Again, great answer, well done adding a discussion and literature about your choice.

'''Total mark: 75%'''

'''General Comments: '''

Excellent report, however it´s a shame that you only answer half of two exercises (one of them the one with the highest value!). I would have loved to give you a higher mark, as the rest of the report it´s perfect, but you should have read the wiki more carefully and perhaps you could have realized that you needed to do more work there!

Talk:Mod:ELM

2014-02-24T11:04:10Z

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'''1.1 Part 1 (37.5/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Good results, nice discussion, I really like the fact that you supported all your arguments with literature. Great work!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (8.5/10%)'''

Well done realizing the different conformations of the alkenes, nice discussion about them and good results. Even though the energy of compound 5 is slightly higher than expected, anyway, the ranking is correct and the molecules look fine. (5/5%)

Good discussion about the hyperstability of the alkenes, but you could have improved it by adding some information about the olefinic strain and the parents alkenes. (3.5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (19/25%)'''

Well done realizing and calculating the NMR spectra for both conformations and comparing the spectra you obtained for each with the experimental spectra. (5/5%).

HNMR & CNMR: You have done a great work comparing the calculated spectra with literature values. But there are a couple of aspects that would have helped you obtaining a highest mark here, for instance, you could have assigned the peaks, and also a statistical comparison of the deviation would have helped in the analysis and comparison experimental vs calculated. But well done analyzing the differences and proposing the causes that might cause the discrepancy between experimental and calculated. (14/20%)

'''1.2 Part 2 (48.5/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Interesting discussion, good work!

'''1.2.2 The Calculated NMR Properties of the Epoxides (3.5/5%)'''

Again, you could have added a graph showing the deviation of the calculated values from the literature values. Anyway, well done finding literature values for both catalyst and nice discussion. (3.5/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)'''

OR: Good results and good work finding literature values for the different epoxides. (15/15)

Good results for the enantiomeric excess, however I believe you could have looked for data about it in the literature, as there exist data for them. (15/20)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Nice discussion about the non covalent interactions. Well done.

'''1.2.6 New Candidates (4/4%)'''

Good suggestion, and it´s nice that you included some of the properties of the compounds found in the literature.

'''Total Mark: 86%'''

'''General Comments'''

Very good report, well laid out, I specially appreciate the fact that you include your references for each question after answering it, in my opinion making your report easier to read. The results were good, the only way of improving the mark in this case would have been by including more information in the NMR exercises.

Talk:Mod:nl411 1C

2014-02-24T10:57:36Z

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'''1.1 Part 1 (36.5/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Good results and very interesting discussion.

You have done a great job, and an excellent discussion. But maybe you could have structured better the report, I found it a bit crowded with so many figures together, it was a bit difficult to read. Anyway, the content is great!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (9/10%)'''

Well done realizing the different conformations that compound 9 and 10 could have and you have done a nice comparison of the chair and twist boat form. As well you obtained the correct conformations and energies. (5/5%)

Good explanation about the hyperstabilitiy of the alkenes, perhaps you could have modeled the parent alkenes and compare the energies to illustrate your statement. (4/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (17.5/25%)'''

Like in the previous exercise, there are two possible conformation for each molecule, a chair and a boat, you should have realized this and discuss the different conformations… Anyway, well done modeling both compounds. Even though you don´t know if you are obtaining the conformation with the lowest energy…(3.5/5%)

HNMR & CNMR: You have done a great work comparing the calculated spectra with literature values and pointing out the most significant differences. But there are a couple of aspects that would have helped you obtaining a highest mark here, for instance, you could have assigned the peaks, and also a statistical comparison of the deviation of the calculated spectra from the literature values would have helped in the analysis. But well done analyzing the differences and proposing the causes that might cause the discrepancy between experimental and calculated. (14/20%)

'''1.2 Part 2 (43/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Great work! Very nice discussion about the structures of the Shi and Jacobsen catalysts.

'''1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)'''

Again, you could have added a graph showing the deviation of the calculated values from the literature values. Also, you are expected to write a discussion about the integrity of your model comparing the spectra to the literature! Anyway, well done finding experimental data for both catalyst. (3/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%)'''

Well done finding literature values for the optical rotation. However, do you think that the calculated values you obtained for the OR are reasonable? Opposite enantiomers have equal OR but opposite sign. I think that you haven´t modeled correctly the enantiomers and that´s why you obtained these strange results. (7/15)

Well done with the calculation of the enantiomer excess and it´s great that you look for literature values for all of them! (20/20)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Nice discussion and description about the the non covalent interactions.

'''1.2.6 New Candidates (2/4%)'''

Good suggestion, but it will have been very beneficial, to boost you mark here, to include a figure of the molecule and discuss some of the properties of the compound.

'''Total mark: 79.5%'''

'''General Comments:'''

Good report, overall you obtain good results, even though in the OR exercise you should have realized that opposite enantiomers should have equal OR but opposite sign… The report was well laid out, but you should always try to mention the figures included in your report in the text, otherwise the figures become redundant and make the text more difficult to follow. Anyway, great work!

Talk:Mod:cw

2014-02-24T10:46:47Z

Ad1511: Created page with "'''1.1 Part 1 (39/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)''' Very interesting introduction about molecular mechanics and the different e..."

'''1.1 Part 1 (39/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Very interesting introduction about molecular mechanics and the different energies.

i. Good results and discussion about the kinetic control and the energy differences between end and exo.

ii. Again, good results and discussion.

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

i. Well done modeling the different conformers for both atropisomers and discussing the different geometries. The results you obtained are great!

ii. Great explanation about the hyperstability of the alkenes. And very good contribution adding taxol 10.4 to your discussion!

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (19/25%)'''

You mentioned that the most stable conformer is a chair I can see further in the exercise that you indeed modeled both conformations. Well done calculating the NMR spectra for both, you could have also included the energies in your discussion (5/5%).

HNMR & CNMR: You have done a great work comparing the calculated spectra with literature values. But there are a couple of aspects that would have helped you obtaining a highest mark here, for instance, you could have assigned the peaks, and also a statistical comparison of the deviation from literature would have helped in the analysis and comparison. But well done analyzing the differences and proposing the causes that might cause the discrepancy between experimental and calculated. (14/20%)

'''1.2 Part 2 (46.5/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Very interesting discussion, good work!

'''1.2.2 The Calculated NMR Properties of the Epoxides (3.5/5%)'''

Again, you could have added a graph showing the deviation of the calculated values from the literature values. Anyway, well done finding literature values for both catalyst and nice discussion. (3.5/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (28/35%)'''

OR: Well done obtaining literature values for both compounds. It´s true that the deviation you calculated from the literature values for trans-β-methyl styrene oxide are a bit high,I think the geometry of your molecule hasn´t been fully optimized. For dihydronaphtalene the value you obtained makes more sense, good work. (13/15%)

EE: Well done with the calculations. But have you tried to find some literature values? Anyway, good discussion but literature is missing! (15/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Well done, very interesting discussion about the non covalent interactions.

'''1.2.6 New Candidates (4/4%)'''

Good suggestion and well done finding some literature. How easy to obtain is it?

'''Total mark: 85.5%'''

'''General Comments: '''

Overall you obtained good results and everything is well explained and discussed. There are only minor mistakes and if you have added the extra bits of information to the NMR questions your mark would have been increased. Anyway, greet work!

Talk:Mod:IRONLENSE

2014-02-09T10:25:01Z

Ad1511: Created page with "'''1.1 Part 1 (26.5/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8.5/10%)''' i. Well done obtaining the correct energies and also, good discussion ab..."

'''1.1 Part 1 (26.5/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8.5/10%)'''

i. Well done obtaining the correct energies and also, good discussion about the energies and kinetic control of the reaction. (5/5%)

ii. Again, well done finding the correct conformation. You compare the different energy terms, however once you noticed the angle bending was the term contributing the most to the energy differences and you explained why, you could have compared the structure of your molecules to confirm your statement. (3.5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (4/10%)'''

Compound 9 & 10 have a ciclohexane ring, therefore they have more than one possible conformation each. You should have explored this, as the molecules you obtained may not be the most stable conformation. As this is an organic exercise, this mistake is quite significant. (2/5%)

Well done comparing the energy terms and spotting the differences, however as you didn't obtain the correct conformation for compound 9, these observations are not very meaningful. You mentioned that they are less strained than the parent hydrocarbon, it would have been very interesting if you also have obtained the energy of the parent hydrocarbons and compared the energies to test your statement. (2/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (14/25%)'''

As before, there are more than one possible conformations for each compound! As you don´t provide any information about the energy, or the 3D model I don´t know which one you have done here. It would have been very interesting if you had modeled the different conformers and compared the energies. (2/5%)

HNMR: Well done finding literature values and obtaining the spectra. However, obtaining the spectra is not a hard work as you only need the input command provided in the script. The important part of this exercise is to assign the peaks, compare both spectra, provide a statistical comparison with the literature and a reasonable explanation for the differences.

The way you present the data of the spectra is not very informative. You should have compared both your spectra and the literature data perhaps with a table and then do a deviation analysis to spot the most meaningful differences. (6/10%)

CNMR: the same as before. (6/10%)

'''1.2 Part 2 (36/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Good work finding the structures and discussing their features. (5/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)'''

Well done, even though you don´t show an analysis of the deviation of your values from the literature values. But good work spotting the most significant differences and discussing these. (4/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (21/35%)'''

OR: Good, you found a lot of references. You have done a good job calculating the OR as you mentioned you obtained very good correlation with the literature values for all the molecules, but for stilbene oxide. (15/15%)

Assign the configuration of the product: well done the calculations for the Shi catalyst. But you could have added a couple of things that would have helped you getting the full mark: i.e. a discussion is missing, you don´t present any literature values, and also you could have explained better how you have calculated the enantiomeric excess. (6/10%)

You should have also done the Jacobsen catalyst calculations, as it´s very straight forwards because you are giving all the energy values!

(0/10%)

'''1.2.4&5 NCI and QTAIM Analysis for the Transition State (2/6%)'''

A discussion of both analysis is missing!

'''1.2.6 New Candidates (2/4%)'''

Well done finding an alkene to study, however the discussion is very vague!

'''Comments:''' You have done a good work, but I believe that you could have obtained a higher mark if you had spent a bit more time writing the report, specially for Part 2, where you don´t present a discussion in a number of questions. In part 1 is a shame you didn´t realize the different conformations that a ciclohexane motif can have, I suggest you to review this as it´s an important feature for the structure of organic compounds.

'''Total mark: 62.5 % '''

Talk:Mod:C1Y3HS

2014-02-09T10:22:01Z

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'''1.1 Part 1 (38/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

i. Well done, correct energies and very interesting discussion about the kinetic control of the equilibrium of the reaction. -5%

ii. Good results and well done referring to the literature to discuss about the thermodynamic control of the hydrogenation.-5%

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (9/10%)'''

Well done spotting the two chairs conformation for each ciclohexane, there are 2 possible twist boats for each as well. It would have been interesting if you had the total energy values of these to compare them. But you obtain very good results for the two chairs. (4/5%)

Great discussion and modeling the parents alkenes to confirm you stateless about the hyperstability of the alkenes is a great contribution to your results. (5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (19/25%)'''

Good job spotting the different conformations, it´s nice that you justified the selection of compound 18, you modeled the different conformations and you discussed the different energies. (5/5%)

HNMR: Well done calculating the HNMR for different conformations. I think you could have added a clearer table, combining table 6 & 8 and comparing the peaks to make a clearer comparison of the different spectra. Also, an assignment of the peaks to the molecule would have been very beneficial to spot the atoms with the biggest deviation from the literature values. (7/10%)

CNMR: Again, good job calculating the CNMR for different conformations. You could have added a clearer table. But well done noticing and discussing the atoms that showed the biggest deviation from the literature values. (7/10%)

In both, you should also have tried to done some short of analysis about the deviation of the calculated spectra from the literature values.

'''1.2 Part 2 (42/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the structures in the CCDC and commenting their features. Nice discussions!

'''1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)'''

Good work finding literature values for the different compounds and comparing them with the calculated peaks. However, I believe you could also have done some analysis comparing the deviations of the calculated peaks from the literature values.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (23/35%)'''

OR: Good work with Stilbene Oxide, you obtained good correlation with literature values. For trans-beta-methyl styrene oxide you should have done a more extensive search in the literature, as there are values for the OR. The OR value you present differ greatly from literature values ( aprox -40º), I believe that the molecule you modeled is not correct. Also, as you are calculating the chiroptical properties of the molecule, you should have specified which enantiomer your are performing the calculations and the same with the literature values you present. (7/15)

Properties of the transition state of the reaction: nice discussion and well done calculating the enantiomeric excess for both compounds. I believe you could have found some literature supporting your results. However, you have done a great job! (16/20%)

'''1.2.4&5 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Nice analysis and discussion!

'''1.2.6 New Candidates (4/4%)'''

Well done finding a new candidate for investigation and including literature.

'''General Comments:''' Good work, your report is very nicely laid out. You obtained good results and you modeled correctly almost every molecule. Interesting discussion and well done finding and supporting your statements with literature.

'''Total mark: 80%'''

Talk:Mod:Yhl211

2014-02-09T10:20:07Z

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'''1.1 Part 1 (36/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

i. Well done, good results and nice discussion about the kinetic control of the reaction. (5/5%)

ii. Again, good results and nice discussion about the thermodynamic control of the reaction. (5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (9/10%)'''

Well done realizing that there are different conformations for each molecule and nice comparison between the twist boat and chair conformation of compound 9. (5/5%)

Good discussion and explanation about the hyperstability of the alkenes, also you could have modeled the parent hydrocarbons with no double bound to show how this double bond helps stabilizing the conformation of the system lowering the energy. (4/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (17/25%)'''

In this case, you also have a ciclohexane ring and therefore there are more than one possible conformation for each compound, how do you know you have obtain the most stable? However, good work calculating the energy for both compounds. (3/5%)

CNMR: Nice job finding literature values, it´s good that you compared the different peaks, but you could have assigned them to the different carbon atoms of the molecule, also if you have given any short of deviation analysis in between your values and the literature values would have helped you obtaining a higher mark here. Also, maybe you could have found a better paper with more information and more recent. (7/10%)

HNMR: nice way of presenting your values and the literature values, well done adding the observations to the table. But the feedback I give you here is pretty much the same as before, you could have assigned the peaks, and an analysis of the deviations of the calculated vs experimental values is missing. (7/10%)

A personal point of view here....I wish simulated data were more accurate than experimental values, but unfortunately this doesn´t correspond with reality. As computational chemists, we try to find the best match to literature values, and the better the match is, the better the simulation is. This is the tricky part in computational chemistry!

'''1.2 Part 2 (48/55%''')

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the structures in the CCDC and commenting their features. Nice discussions!

'''1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)'''

Good work obtaining all the spectra and comparing them with the literature values. To get the full mark you could also have added an analysis of the deviation of your values from the literature values.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)'''

OR: Well done finding so many literature values for the different compounds. In the case of trans/cis-stilbene you should have specified the enantiomer you are doing the OR calculation, I assume by the values you obtained that you were doing them with R,R. For the dihydronaphthalene oxide, overall, good results and good agreement with the literature. However, I think that your enantiomer is not 100% correct, there are better ways of modeling opposite enantiomers, (i.e. in Gaussview you invert the structure and without relaxing it, perform the OR calculation, then you would have obtained more similar values in between enantiomers, but of course opposite sign). (10/15%)

Computing the properties of the transition state of beta-methyl stryrene: Nice discussion, very good finding literature values and comparing them with the values you obtained. Great work! (20/20%)

'''1.2.4&5 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Well done and very interesting discussion!

'''1.2.6 New Candidates (3/4%)'''

Good job, but you could have added some literature, for example about the OR and some figures will have helped you obtaining full mark here.

'''General Comments: '''Great work! You obtained berry good results, you present very interesting discussions and your report is well laid out.

'''Total mark: 84%'''

Talk:Mod:quintinlo00690346

2014-02-09T10:16:32Z

Ad1511:

'''1.1 Part 1 (36/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Good results and energies for the end and exo dimers. Also, nice discussion about the control if the equilibrium. (5/5%)

Well done, good results and very interesting discussion. (5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (910%)'''

Great job finding the different conformations for molecule 9 and almost all for 10 :). Also, good discussion, even though you could have modeled the parent hydrocarbons to confirm your statement (9/10%).

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (17/25%)'''

In this case, you also have a ciclohexane ring and therefore there are more than one possible conformation for each compound, how do you know you have obtain the most stable? (3/5%)

CNMR: Nice job finding literature values, it´s good that you compared the different peaks, but you could have assigned them to the different carbon atoms of the molecule, also if you had given any short of deviation analysis in between your values and the literature values would have helped you obtaining a higher mark here. (7/10%)

HNMR: nice way of presenting your values and the literature values, well done adding the observations to the table. But the feedback I give you here is pretty much the same as before, you could have assigned the peaks, and an analysis of the deviations of the calculated vs experimental values is missing. (7/10%)

Maybe you could have found a more recent paper with more information and better quality spectra?

'''1.2 Part 2 (53/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Nice work obtaining the crystal structures of the catalysts and nice discussion about them. (5/5)

'''1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)'''

Good work obtaining all the spectra and comparing them with the literature values. To get the full mark you could also have added an analysis of the deviation of your values from the literature values, even though the literature values did not specify the carbon or proton environment. (4/5)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (34/35%)'''

OR: A table presenting your results would have been very appreciated, as it´s a bit difficult to navigate the results. For styrene oxide, very good results and good agreement with the literature, even though as you pointed out there are different values reported. The same for trans and cis beta-methylstyrene oxide. Very good judgement of the literature, when you find literature values you have to be critical with them and take them carefully as you wrote in your report. (14/15%)

Using the calculated properties of the transition state for the reaction: Good work for both the Shi and Jacobsen catalysts. Good discussion and well done finding literature values. (20/20%)

'''1.2.4 &5 NCI and QTAIM Analysis for the Transition State (6/6%) '''

Nice work and very interesting discussion.

'''1.2.6 New Candidates (4/4%)'''

Very interesting compound, very well done adding literature, illustrating the molecule and adding OR values!

'''General Comments: '''Great work, excellent results and very well discussed! Well done supporting your discussions with literature values. The report is well laid out, the only feedback that can help you improve is that in some places you could have added a table presenting your results to make them clearer.

'''

'''Total mark: 89%'''

'''

Talk:Mod:quintinlo00690346

2014-02-09T10:16:07Z

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Talk:Mod:OrgDC

2013-12-20T17:25:10Z

Ad1511:

'''1.1 Part 1 (39/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (9/10%)'''

i. Good results, but what do you mean by the ration is under kinetic control? A better explanation would have been appreciated! (4/5%)

ii. Good job (5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

Well done! And nice job finding all the possible conformations. (5/5%)

Regarding the hyperstaibility of the alkene, you have done a nice discussion and a good job modeling the hydrogenated alkene to proof the theory. (5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (20/25%)'''

You missed the two possible conformations for each…(2/5%)

HNMR: Good job, but you could have added a comparison similar to the one of the CNMR (8/10%)

CNMR: Well done, nice discussion and the graph is very illustrative (10/10%)

'''1.2 Part 2 (46/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the structures and very nice and deep discussion about the structures.

'''1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)'''

Good job! Well presented.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%)'''

OR: (7/15%)

Good finding literature values. However, as the values you present for 1,2-dihydronapthalene are very odd, I have had a look at you references, I haven´t found a value for the OR for 1,2-dihydronapthalene in paper 7 and the doi link for paper 6 doesn´t exist. (2/5%).

Styrene Oxide: your calculation is correct. (5/5%)

1,2-dihydronapthalene: if they are enantiomers wouldn´t you expect that SR and RS have the same OR but opposite sign? The value for SR that you present is correct, but the positive value of the OR corresponds to the enantiomer RS not to SR. You haven´t modeled the structure correctly and that´s why you obtained odd results from the VCD analysis. (0/5%)

Well done calculating the enantiomer excess and finding literature values for them. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (5/6%)'''

Nice analysis, but perhaps you could have also added a discussion explaining your figures. (5/6%)

'''1.2.6 New Candidates (4/4%)'''

Good.

'''General Comments:'''
Good work, you obtained very good results and your discussions are very interesting. You just have minor mistakes, but overall very good work.

'''Mark:''' 85%

Talk:Mod:OrgDC

2013-12-20T17:22:50Z

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Talk:Mod:OrgDC

2013-12-20T17:20:20Z

Ad1511: Created page with "''' 1.1 Part 1 (39/45%) 1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (9/10%) ''' i. Good results, but what do you mean by the ration is under kinetic control..."

'''

1.1 Part 1 (39/45%)

1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (9/10%)

'''

i. Good results, but what do you mean by the ration is under kinetic control? A better explanation would have been appreciated! (4/5%)

ii. Good job (5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

Well done! And nice job finding all the possible conformations. (5/5%)

Regarding the hyperstaibility of the alkene, you have done a nice discussion and a good job modeling the hydrogenated alkene to proof the theory. (5/5%)

1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (20/25%)

You missed the two possible conformations for each…(2/5%)

HNMR: Good job, but you could have added a comparison similar to the one of the CNMR (8/10%)

CNMR: Well done, nice discussion and the graph is very illustrative (10/10%)

1.2 Part 2 (46/55%)

1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)

Well done finding the structures and very nice and deep discussion about the structures.

1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)

Good job! Well presented.

1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%)

OR: (7/15%)

Good finding literature values. However, as the values you present for 1,2-dihydronapthalene are very odd, I have had a look at you references, I haven´t found a value for the OR for 1,2-dihydronapthalene in paper 7 and the doi link for paper 6 doesn´t exist. (2/5%).

Styrene Oxide: your calculation is correct. (5/5%)

1,2-dihydronapthalene: if they are enantiomers wouldn´t you expect that SR and RS have the same OR but opposite sign? The value for SR that you present is correct, but the positive value of the OR corresponds to the enantiomer RS not to SR. You haven´t modeled the structure correctly and that´s why you obtained odd results from the VCD analysis. (0/5%)

Well done calculating the enantiomer excess and finding literature values for them. (20/20%)

1.2.4 NCI and QTAIM Analysis for the Transition State (5/6%)

Nice analysis of both analysis, but perhaps you could have also added a bit of text explaining your figures. (5/6%)

1.2.6 New Candidates (4/4%)

Good.

Talk:Mod:PAHOrg156

2013-12-20T17:16:07Z

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'''1.1 Part 1 (41/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)'''

Good results, very interesting discussion (10/10%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

Great! well done representing all the possible configurations. Good job! (5/5%)

Also, good discussion about the hyperstability of the alkenes, thank you! (5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (21/25%)'''

i. Again, thank you for having done both configurations! Even though the energy is too high, I am sure you could have optimized them a better, but you obtain the correct ranking. (5/5%)

ii. HNMR well done, also assigning the peaks from the literature values. But to obtain the full mark you should have done some statistical comparison (8/10%).

iii. CNMR, again, well done, also the discussion is correct, but again you could have done some statistical comparison to get the full mark here.. (8/10%)

'''1.2 Part 2 (52/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the structures and nice disucssion about them. (5/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)'''

Well done, but you could have added a statistical comparison of the spectra.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (32/35%)'''

The agreement of the literature for 1,2-dihydronaphtalene is not great. But you have done a good work finding the literature values and the OR of styrene oxide you obtained is very good. (12/15%)

Well done with the calculations for the transition state. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Nice discussion. (6/6%)

'''1.2.6 New Candidates (4/4%)'''

Great job!

'''General Comments: '''

You have done a great job, I will like to stress the literature citations, you cite everything carefully and include the references at the end of each section. The only way of improvement I can think of, is adding a statistical analysis comparing your calculated NMR spectra with the literature, this would have helped interpreting better the differences. However, your results are correct and the discussions are great.

'''Total Mark:''' 93%

Talk:Mod:1Caachatin211

2013-12-20T17:12:29Z

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'''1.1 Part 1 (44/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

- Good results & discussion about the kinetic control of the equilibrium (5/5%)

- Good results and very interesting discussion about the energies (5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

- Well done finding all the conformations for each intermediate! (5/5%)

- Great job! Very nice discussion and you modeled the hydrogenated products! (5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (24/25%)'''

- You found both conformation, good! And also, well done comparing both atropisomers, even though you were´t asked to do so. (5/5%)

- HNMR: Good job, but you could have added some statistical analysis comparing both the literature and calculated values, even though as you mention the assignment of the peaks is not very clear. (9/10%)

- CNMR: great job! (10/10%)

'''1.2 Part 2 (53/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Great job, nice discussion!

'''1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)'''

Good job and analysis! (5/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (33/35%)'''

OR (13/15%)

OR: well done finding the literature values (5/5%)

Styrene oxide: good, even though there is a slightly difference in between the value of R and S (4/5%)

Tran Stilbene: in this case the value in between RR and SS is even more different… (4/5%)

Well done with the VCD showing that they are mirror images as you would expect.

Enantiomeric excess:

Well done, nice comparison and well expressed the results. Also you add a very interesting discussion. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Well done, very interesting discussion and nice way of present your discussion.

'''1.2.6 New Candidates (4/4%)'''

Good job!

'''General Comments:'''

From your mark, you can infer that you have done a great job, congratulations! You answered to everything you were asked and you include very interesting discussions.

'''Mark:''' 97%

Talk:Mod:00636773Organic

2013-12-20T17:04:20Z

Ad1511:

'''1.1 Part 1 (13/45%)''''''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (1/10%)'''

In your table you are referring to the total electronic energy E(RB3LYP) in Hartrees. However, you are supposed to compare the thermodynamical energies obtained using Molecular Mechanics. These energies are in Kcal/mol.

You can read clearly in the the chem wiki what you are supposed to do in this exercise:

The '''objective''' of this part of the module is to establish on the basis of the results obtained from the '''molecular mechanics technique''' whether the cyclodimerisation of cyclopentadiene and the hydrogenation of the dimer is '''kinetically or thermodynamically controlled'''.

Why have you decided to do this exercise with 6-31G(d,p) basis sets instead of using molecular mechanics as you were asked? You could have done both and compared them, but not ignore what you are supposed to do here.

Also, the energy values you report obtained with ChemBio are too high for these molecules…

Anyways, you could have included the .log file, maybe I was able to subtract the correct themodynamical energies, but the energy in your table is not the correct energy for this exercise.

Even though, you haven´t done what you were asked to do in this exercise and you report the incorrect energy, the ranking of the energies of the molecules is incorrect. The exo is thermodynamically more stable than the endo, therefore the equilibrium is kinetically controlled as the endo product is the only one produced when the dimerisation occurs at room temperature. However, your guess about the hydrogenation product is correct. In addition, you haven´t written anything about the thermodynamic/kinetic control of this reaction as you are asked to do (read again the objective of this exercise).

You should read carefully what you are asked to do and write your report consistently with the objectives!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (0/10%)'''

I quote from Chemwiki what you are asked to do here:

The objective is to explore which of the two atropisomers is the more stable.

Procedure

Using''' MMFF94s force-field''' to determine the most stable isomer 9 or 10, and to '''rationalise why the alkene reacts slowly''' (hint: read the literature on '''hyperstable alkenes'''![6]. Pay particular attention to the conformation of the resulting optimised structure, to see if any aspect of this structure could be improved by further minimisations (preceeded if necessary by a manual edit of the structure to move atoms into more correct orientations).

(https://wiki.ch.ic.ac.uk/wiki/index.php title=Mod:organic#Objectives_for_Set_exercises:_Part_1)

Again, incorrect energy! Secondly, each of the intermediates has 4 possible conformations, you have only represented one, how do you know that it is the most stable of the 4?

And where is the discussion about the hyperstability of the alkenes?

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (12/25%)'''

Again, there is a ciclohexane motif in the molecules, that means that there are at least 2 configurations for each of them, a chair an a twist boat. You don´t even mention this. (0/5%)

Well done at least, comparing the results of two different data sets, but maybe you could have done some statistical analysis to obtain a better description of the comparison. (12/20%)

It is clear that your results are not satisfactory, as you only modeled one of the possible conformations, and your missed the lower energy conformations of both!

'''1.2 Part 2 (49/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the crystal structures of both catalysts.

'''1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)'''

You present the HNMR and CNMR for dihydronapthalene, but only literature values for the HNMR. For than-stilbene you only present the HNMR.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)'''

OR: (15/15%)

Dihydronapthalene: well done finding literature values and you obtained good agreement with the literature

Tran-stilbene: again, good work.

Good job with the enantiomeric excess and including so many references in the discussion. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (4/6%)'''

Trans-beta-metyl-styrene: Nice animations in the QTAIM analysis and good but brief discussion for the NCI analysis.

Dihydronaphtalene: I can only find the NCI analysis, very brief discussion….

'''1.2.6 New Candidates (2/4%)'''

A bit more of discussion about it would have resulted in a better mark...

'''General Comments''

You haven´t done what you were asked to do...Also, the way of presenting the results is a bit messy and not very clear.

'''Total mark: ''' 62%

Talk:Mod:00636773Organic

2013-12-20T17:04:03Z

Ad1511:

1.1 Part 1 (13/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (1/10%)'''

In your table you are referring to the total electronic energy E(RB3LYP) in Hartrees. However, you are supposed to compare the thermodynamical energies obtained using Molecular Mechanics. These energies are in Kcal/mol.

You can read clearly in the the chem wiki what you are supposed to do in this exercise:

The '''objective''' of this part of the module is to establish on the basis of the results obtained from the '''molecular mechanics technique''' whether the cyclodimerisation of cyclopentadiene and the hydrogenation of the dimer is '''kinetically or thermodynamically controlled'''.

Why have you decided to do this exercise with 6-31G(d,p) basis sets instead of using molecular mechanics as you were asked? You could have done both and compared them, but not ignore what you are supposed to do here.

Also, the energy values you report obtained with ChemBio are too high for these molecules…

Anyways, you could have included the .log file, maybe I was able to subtract the correct themodynamical energies, but the energy in your table is not the correct energy for this exercise.

Even though, you haven´t done what you were asked to do in this exercise and you report the incorrect energy, the ranking of the energies of the molecules is incorrect. The exo is thermodynamically more stable than the endo, therefore the equilibrium is kinetically controlled as the endo product is the only one produced when the dimerisation occurs at room temperature. However, your guess about the hydrogenation product is correct. In addition, you haven´t written anything about the thermodynamic/kinetic control of this reaction as you are asked to do (read again the objective of this exercise).

You should read carefully what you are asked to do and write your report consistently with the objectives!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (0/10%)'''

I quote from Chemwiki what you are asked to do here:

The objective is to explore which of the two atropisomers is the more stable.

Procedure

Using''' MMFF94s force-field''' to determine the most stable isomer 9 or 10, and to '''rationalise why the alkene reacts slowly''' (hint: read the literature on '''hyperstable alkenes'''![6]. Pay particular attention to the conformation of the resulting optimised structure, to see if any aspect of this structure could be improved by further minimisations (preceeded if necessary by a manual edit of the structure to move atoms into more correct orientations).

(https://wiki.ch.ic.ac.uk/wiki/index.php title=Mod:organic#Objectives_for_Set_exercises:_Part_1)

Again, incorrect energy! Secondly, each of the intermediates has 4 possible conformations, you have only represented one, how do you know that it is the most stable of the 4?

And where is the discussion about the hyperstability of the alkenes?

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (12/25%)'''

Again, there is a ciclohexane motif in the molecules, that means that there are at least 2 configurations for each of them, a chair an a twist boat. You don´t even mention this. (0/5%)

Well done at least, comparing the results of two different data sets, but maybe you could have done some statistical analysis to obtain a better description of the comparison. (12/20%)

It is clear that your results are not satisfactory, as you only modeled one of the possible conformations, and your missed the lower energy conformations of both!

'''1.2 Part 2 (49/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the crystal structures of both catalysts.

'''1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)'''

You present the HNMR and CNMR for dihydronapthalene, but only literature values for the HNMR. For than-stilbene you only present the HNMR.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)'''

OR: (15/15%)

Dihydronapthalene: well done finding literature values and you obtained good agreement with the literature

Tran-stilbene: again, good work.

Good job with the enantiomeric excess and including so many references in the discussion. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (4/6%)'''

Trans-beta-metyl-styrene: Nice animations in the QTAIM analysis and good but brief discussion for the NCI analysis.

Dihydronaphtalene: I can only find the NCI analysis, very brief discussion….

'''1.2.6 New Candidates (2/4%)'''

A bit more of discussion about it would have resulted in a better mark...

'''General Comments''

You haven´t done what you were asked to do...Also, the way of presenting the results is a bit messy and not very clear.

'''Total mark: ''' 62%

Talk:Mod:00636773Organic

2013-12-20T17:03:22Z

Ad1511: Created page with "'''Bold text''''''1.1 Part 1 (13/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (1/10%)''' In your table you are referring to the total electronic energ..."

'''Bold text''''''1.1 Part 1 (13/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (1/10%)'''

In your table you are referring to the total electronic energy E(RB3LYP) in Hartrees. However, you are supposed to compare the thermodynamical energies obtained using Molecular Mechanics. These energies are in Kcal/mol.

You can read clearly in the the chem wiki what you are supposed to do in this exercise:

The '''objective''' of this part of the module is to establish on the basis of the results obtained from the '''molecular mechanics technique''' whether the cyclodimerisation of cyclopentadiene and the hydrogenation of the dimer is '''kinetically or thermodynamically controlled'''.

Why have you decided to do this exercise with 6-31G(d,p) basis sets instead of using molecular mechanics as you were asked? You could have done both and compared them, but not ignore what you are supposed to do here.

Also, the energy values you report obtained with ChemBio are too high for these molecules…

Anyways, you could have included the .log file, maybe I was able to subtract the correct themodynamical energies, but the energy in your table is not the correct energy for this exercise.

Even though, you haven´t done what you were asked to do in this exercise and you report the incorrect energy, the ranking of the energies of the molecules is incorrect. The exo is thermodynamically more stable than the endo, therefore the equilibrium is kinetically controlled as the endo product is the only one produced when the dimerisation occurs at room temperature. However, your guess about the hydrogenation product is correct. In addition, you haven´t written anything about the thermodynamic/kinetic control of this reaction as you are asked to do (read again the objective of this exercise).

You should read carefully what you are asked to do and write your report consistently with the objectives!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (0/10%)'''

I quote from Chemwiki what you are asked to do here:

The objective is to explore which of the two atropisomers is the more stable.

Procedure

Using''' MMFF94s force-field''' to determine the most stable isomer 9 or 10, and to '''rationalise why the alkene reacts slowly''' (hint: read the literature on '''hyperstable alkenes'''![6]. Pay particular attention to the conformation of the resulting optimised structure, to see if any aspect of this structure could be improved by further minimisations (preceeded if necessary by a manual edit of the structure to move atoms into more correct orientations).

(https://wiki.ch.ic.ac.uk/wiki/index.php title=Mod:organic#Objectives_for_Set_exercises:_Part_1)

Again, incorrect energy! Secondly, each of the intermediates has 4 possible conformations, you have only represented one, how do you know that it is the most stable of the 4?

And where is the discussion about the hyperstability of the alkenes?

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (12/25%)'''

Again, there is a ciclohexane motif in the molecules, that means that there are at least 2 configurations for each of them, a chair an a twist boat. You don´t even mention this. (0/5%)

Well done at least, comparing the results of two different data sets, but maybe you could have done some statistical analysis to obtain a better description of the comparison. (12/20%)

It is clear that your results are not satisfactory, as you only modeled one of the possible conformations, and your missed the lower energy conformations of both!

'''1.2 Part 2 (49/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done finding the crystal structures of both catalysts.

'''1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)'''

You present the HNMR and CNMR for dihydronapthalene, but only literature values for the HNMR. For than-stilbene you only present the HNMR.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)'''

OR: (15/15%)

Dihydronapthalene: well done finding literature values and you obtained good agreement with the literature

Tran-stilbene: again, good work.

Good job with the enantiomeric excess and including so many references in the discussion. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (4/6%)'''

Trans-beta-metyl-styrene: Nice animations in the QTAIM analysis and good but brief discussion for the NCI analysis.

Dihydronaphtalene: I can only find the NCI analysis, very brief discussion….

'''1.2.6 New Candidates (2/4%)'''

A bit more of discussion about it would have resulted in a better mark...

'''General Comments''

You haven´t done what you were asked to do...Also, the way of presenting the results is a bit messy and not very clear.

'''Total mark: ''' 62%

Talk:Mod:msm2

2013-12-20T16:56:10Z

Ad1511:

'''1.1 Part 1 (30/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

i. Good results and discussion (5/5%)

ii. Good results! (5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (6.5/10%)'''

i. Good results, but have you also done the twist-boat conformations to confirm your statement? You were expected to do so to find out that there are 4 possible conformations for each molecule, I can´t give you a full mark here. (2.5/5%)

ii. Nice discussion, but you could have modeled the saturated alkenes and compare the energies. (4/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (13.5/25%)'''

i. Again, have you modeled all the conformations for this molecule? How do you know that this is the mosts stable conformation? The energy is too high! (1.5/5%)

ii. HNMR: Statistical analysis of the differences between the computed and literature value would have given you a full mark. (6/10%)

iii. 13CNMR: The same as before. Also, I think that your values are not similar to the literature values because your conformation is not the most stable. (6/10%)

'''1.2 Part 2 (51/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Good work, you found the structures and commented them. (5/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)'''

Good job, well done finding literature values. you could have added a statistical analysis as well. (5/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)'''

OR: good work! Very good values and well done finding the correct literature values! (15/15%)

The discussion you present in the third table is very interesting, but not needed.

well done with the calculations of the enantiomer excess for both catalysts. (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Good job! very interesting discussion.

'''1.2.6 New Candidates (0/4%)'''

You missed this part…That´s a shame as it would have increased your mark!

'''General Comments'''

You have presented your results very clearly and neatly, this has made very easy to read your report. Also you provide a nice discussion to each of the problems. The only thing, it´s a shame that you missed the last question.

'''Mark: 81%'''

Talk:Mod:msm2

2013-12-20T16:55:39Z

Ad1511: Created page with "'''1.1 Part 1 (30/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)''' i. Good results and discussion (5/5%) ii. Good results! (5/5%) '''1.1.2 A..."

Talk:Mod:jh46111

2013-12-01T13:53:42Z

Ad1511: Created page with "'''1.1 Part 1 (33/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8/10%)''' Good results. (5/10%). Nice discussion about the bending energy and the diff..."

'''1.1 Part 1 (33/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8/10%)'''

Good results. (5/10%). Nice discussion about the bending energy and the difference in the conformations. You are right about the kinetic control of the dimerisation. But you don´t mention anything about the hydrogenation, it is known that molecule 4 is the major product of the hydrogenation at room temperature, and therefore the equilibrium is thermodynamically control. (3/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (7/10%)'''

You have missed the 4 possible conformation for each molecule, the ciclohexane motif leads to 4 possible conformations, 2 chairs and 2 twist boats. You should have realized the 4 possible conformations, as this is an organic module. Looking at your molecules, you have modeled a chair for molecule 9 and a twist-boat for molecule 10. If you have done the chair conformations of molecule 10, you would have obtained the most stable conformation. (2/5%)

The reasoning of the hyperstablization of the alkenes is correct. Good work, and nice done providing arguments for it modeling the saturated derivates of molecules 9&10. (5/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (18/25%)'''

In this exercise you do both conformations of each molecule, good job! But the energies are too high(+30/40 Kcal/mol of what you are supposed to get), I think you could have invested a bit more of time playing around with the molecules to obtain better conformations. However, you get the correct energy ranking. (3/5%)

Well done with the spectra and nice way of comparing your results with literature data, but you could have done some statistical analysis in order to have a more accurate view of what are the significant differences in between your spectra and the ones presented in the paper you cite. (15/20%)

'''1.2 Part 2 (53/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Good job and nice diciussion!

'''1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)'''

Good, but you could have added a comparison with the literature to get the full mark. (3/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (35/35%)'''

OR: Good and well done finding literature! (15/15%)

Enantiomeric Excess: good for both of them! (20/20%)

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Good job and nice discussion!

'''1.2.6 New Candidates (4/4%)'''

Nice!

'''General Comments:'''

Well done! But I think that you need to revise a bit about the possible different conformations of ciclohexanes...Anyway, you have done a great job and you presented your results very well in this report.

'''Mark: 86%'''

Talk:Mod:TKMORG

2013-12-01T13:47:43Z

Ad1511: Created page with "'''1.1 Part 1 (26/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (9/10%)''' Good job, you get the results well and you answer the question very nicely. ..."

'''1.1 Part 1 (26/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (9/10%)'''

Good job, you get the results well and you answer the question very nicely. Good discussion about the energy differences of the compounds. Even though you could have explained better what kinetic/thermodynamic control of the reaction means. (9/10%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (7/10%)'''

Due to the ciclohexane motif, each of the molecules has 4 possible configurations, 2 chairs and 2 twist boats. You have only done the chairs. Maybe you did all of them as you get the correct result, but you haven´t reported here, so I can´t give you the full mark as a discussion about it is required. (2/5%)

Well done including the parent hydrocarbons to support your argument about the stability. And also good job with the research in the literature (5/5%).

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (10/25%)'''

Again, there tow possible conformations for this molecule, a chair and a boat. You missed this (0/5%). Well done obtaining the spectra, but the comparison with the literature is very vague, and this is one of the most important bits of this exercise. You should have done some statistical analysis and compare the different peaks, perhaps then you could have got a better idea of why they are different with the literature values. (10/20%)

'''1.2 Part 2 (51/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done, nice presented and good discussion. (5/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (3/5%)'''

Well done, but a comparison with the literature values is missing…(3/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (33/35%)'''

Well done, and nice way of presenting your results. However you could have given more details about how you have calculated the enantiomeric excess to get the full mark in this exercise.

'''1.2.4 NCI and QTIAM Analysis for the Transition State (6/6%)'''

Good job!

'''1.2.6 New Candidates (4/4%)'''

Nice!

'''General Comments:'''

I think that you need to revise the possible conformations of ciclohexame motifs, as you missed this in a couple of exercise, and as this is an organic module, you are required to know it. However, you have done a very nice report and presented you results very clear and nicely. Good job!

'''Mark: 77%'''

Talk:Mod:fred345

2013-12-01T13:40:47Z

Ad1511: Created page with "'''1.1 Part 1 (30.5/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8.5/10%)''' Good energies! Well done the first part, and good job including some lit..."

'''1.1 Part 1 (30.5/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (8.5/10%)'''

Good energies! Well done the first part, and good job including some literature in your discussion (5/5%)

In the second part, very good results. But you could have added a bit of discussion about which one is more likely to be formed under a thermodynamic control, even though I assume that you know that is compound 4, this discussion could have been added to the first bit of your answer to get the full mark. (3.5/5%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (6/10%)'''

If you have had done the 4 conformation of each compound , as you were expected you would have realized that the chair that is missing of compound 10 is the most stable, and therefore, is the thermodynamic product. In the paper of Paquette the conversion of 9 to 10 at room temperature is mentioned, and therefore this is a thermodynamic controlled reaction. So I don´t know how you reached the conclusion of being isomer 9 the most thermodynamically stable isomer besides from the values of your energies. (3/5%).

Also, in the explanation of the hyperstabilization of the alkenes, you could have had calculate the energy of the corresponding saturated hydrocarbons to show this. (3/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (16/25%)'''

The energy of the molecules are too high. Well done doing both calculations. Why did you chose to calculate the NMR spectra for the twist boat even though the chair conformation was more stable? (2/5%)

You should have added a bit of statistical analysis to the comparison with the literature values, such as the RMSd to analyze the peak differences. Also you didn´t notice that in the 13C-NMR the carbons attached to the sulfur atoms are statistically different from the literature values. It´s a bit confusing how you present the data here. (14/20%)

'''1.2 Part 2 (59/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5/5%)'''

Well done, and nice discussion.

'''1.2.2 The Calculated NMR Properties of the Epoxides (4/5%)'''

Good job. But you could have compared the values with the literature and give some statistical analysis. (4/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (40/35%)'''

You have done a lot or work in this exercise, and you have obtained very good results for all the catalysts! You deserve 5% extra for this!

OR: Good job and good results! Well done realizing about the ECD! (15/15%)

Well done with the Shi catalyst calculations. (10/10%)

Well done with the Jacobsen catalyst calculations (10/10%). Also, good job finding the literatures.

'''1.2.4 NCI and QTAIM Analysis for the Transition State (6/6%)'''

Nice discussion!

'''1.2.6 New Candidates (4/4%)'''

Good.

'''General Comments:'''

Very good report, specially the second part, you have worked extra and this is shown in your mark. Keep working like this!

'''Mark: 90%'''

Talk:Irb10organicmodule

2013-12-01T13:29:38Z

Ad1511: Created page with "'''1.1 Part 1 (17.5/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (7/10%)''' You get the molecules and the energies right. However, it doesn´t look li..."

'''1.1 Part 1 (17.5/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (7/10%)'''

You get the molecules and the energies right. However, it doesn´t look like you understood kinetic vs thermodynamic control of a chemical reaction. The endo product is under kinetic control because it forms faster, due to a lower activation energy than the exo dimer. If the exo dimer was the product of the dimerisation at room temperature, the reaction will be controlled thermodynamically. You can alter different reaction conditions (temperature, pressure or solvent) to affect the final composition of the product. The same applies to compounds 3&4. About compound 5 you were´t asked to do it, if you would have added a bit more of discussion about it, I will have given you some extra marks for it.

(7/10%)

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (3.5/10%)'''

The lowest energy chair conformation you got for compound 9 is a little too high, anyways, you get the correct ranking, so I am not going to take out any mark from this, as you have done the 4 possible conformations of each compound. However, you don´t comment about the thermodynamic control of this reaction, that you could have noticed by reading Paquete´s paper. (3.5/5%)

The explanation about the hyperstabilization of the alkenes is poor, you could have done some research in the literature or in your notes. Have a look at this paper (http://pubs.acs.org/doi/abs/10.1021/ja00398a003). Sorry I can´t give you any marks for this as you were expected to provide a reasonable explanation not just a mere statement. Also, you could have calculated the energies of the saturated alkenes. (0/5%)

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (7/25%)'''

You missed the two possible conformation for this compound and you get a huge energy for this compound, is not correct. The correct conformation has around 65 kcal/mol. (0/5%)

Where is the H-NMR spectra? You just provide the C-spectra. (5/10%)

I don't understand how you have done this comparison, you should have shown both the calculated and the reported peaks. You should have extended your discussion here. (2/10%)

'''1.2 Part 2 (24/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (4/5%)'''

Well done finding the structures. However you should have explained better what the difference of the C-O bond lengths could mean, in the Shi catalyst. (4/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (2/5%)'''

Well done, but you should have put the units in your graph detailing the deviation of your values from the literature and explain how you have done this, because it´s not clear. Again you have only done the C-NMR, why you don´t like the H-NM? (2/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (12/35%)'''

OR (6/15%)

Trans-stilbene: Well done, even though your value differs with the literature value, you have done a good job finding literature for it and it is "quite" similar. However, you don´t describe which one is the negative and the positive, is it RR or SS? And you don´t represent the two enantiomers, so how do I know these calculations are done by you?

1,2-Dihydronaphtalene: again well done finding literature value. However, is it obvious that there is something wrong with one of your enantiomers, and not with the software. They should both have the same value, negative sign. Again, which one is SR and RS?

Enantiomeric excess:

Well done with the calculations for the Jacobsen catalyst, but you confused the values -3383.259559 is the sum of electronic and thermal free energies of the (S,R) not (R,S).

Also, you could have given more details about how you have calculates this. You wouldn´t have had this confusion if you knew which enantiomer you were calculating the OR for.

Also, why you haven´t done the enantiomeric excess for the Shi catalyst? (6/20%)

'''1.2.4&5 NCI and QTAIM Analysis for the Transition State (2/6%)'''

NCI: where is the molecule? You just made a description of what I can see, what do you think that the attractive and repulsive interactions that you describe imply? (1/3%)

Electronic Topology: how can you see the process of forming new bonds? you could have been more specific here and explain better this using the calculations from the electronic topology. (1/3%)

'''1.2.6 New Candidates (4/4%)'''

Ok

'''General Comments: '''

I think that there are some concepts from organic chemistry that you need to revise. Also, in your answers, you need to be more accurate and provide reasonable explanations of your statements.

'''Mark: 42%'''

Talk:Mod:daw

2013-11-12T17:50:40Z

Ad1511: Created page with "'''1.1 Part 1 (45/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)''' Great results, very good energies! And nice discussion. '''1.1.2 Atropisome..."

'''1.1 Part 1 (45/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Great results, very good energies! And nice discussion.

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

Again good results and discussion.

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25/25%)'''

Nice work! you did the calculations for both conformations of compound 18 and compare the energies. (5/5%)

Good discussion and results (20/20%).

'''1.2 Part 2 (45/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (2/5%)'''

Nice analyses but you haven´t written any references for the search in the literature. Also, where did you obtain the crystal structure of the Jacobsen catalyst? To obtain full mark you should have used references here. (2/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (5%)'''

Here you have literature! You could have added more discussion in the previous exercise (5/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%)'''

Well done with the values of the OR (15/15%).

Good results but you should have also added a but more of discussion about both catalysts and compare it with the literature, maybe if you would have had a search in the literature you would have realized your mistake. (15/20%)

'''1.2.4 NCI Analysis for the Transition State (2/3%)'''

Well done, but you could have added a bit more of discussion about it.

'''1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation(3/3%)'''

Nicer and better discussion.

'''1.2.6 New Candidates (3/4%)'''

Good, but a bit more information about this molecule would have helped you to obtain full mark.

'''General comments:''' Well done, but you could have obtained a better mark if you would have added more references in some of the exercises.
'''Total mark: 90%'''

Talk:Mod:CEDRIC7

2013-11-12T17:41:14Z

Ad1511: Created page with "'''1.1 Part 1 (45/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)''' Great results, very good energies! And nice discussion. '''1.1.2 At..."

'''1.1 Part 1 (45/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10/10%)'''

Great results, very good energies! And nice discussion.

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10/10%)'''

Again good results and discussion.

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (25/25%)'''

Good job! Great energies, well done adding literature and discussing the differences in the energies in between both compounds. (5/5%)

Regarding the NMR, good results, but you could have added a representation of the molecule indicating the assignment of the peaks. Anyways, good results and well done with the discussion about caron atom 12 (20/20%)

'''1.2 Part 2 (50/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (4%)'''

Well done finding the structures, but you could have included a representation of each in you report as well. (5/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (5/5%)'''

Good and good agreement with literature values, well done!

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (30/35%''')

Very good! And good agreement with the literature values (15/15%)

Good results and discussion about the Shi catalyst and the Jacobsen , but a search in the literature and comparison with your results is missing (15/10%)

'''1.2.4 NCI Analysis for the Transition State (3/3%)'''

Well done and interesting discussion.

'''1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation (3/3%)'''

Well done.

'''1.2.6 New Candidates (4/4%)'''

Nice!

'''General Comments:''' So far the best report I have seen, great results and discussion, congratulations!

Total Mark: 95%

Talk:Mod:f915a02f-4322-43c7-b0e1-c278a5663f7a

2013-11-12T17:32:32Z

Ad1511: Created page with "'''1.1 Part 1 (45/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10+5 extra! 15/10%)''' Great! You have done a lot of work which shows your motivation a..."

'''1.1 Part 1 (45/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10+5 extra! 15/10%)'''

Great! You have done a lot of work which shows your motivation and interest in the subject. You deserve an extra 5% for this question!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (10%)'''

Good results and well done finding both conformations for each atropoisomer!

Great discussion again!

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (21/25%)'''

The energy of your molecule is too high, you could have added a bit of discussion about it. The conformation of your molecule is correct. (1/5%)

Well done with spectra and with the discussion and very clear and nice comparison with the literature. (20/20%)

'''1.2 Part 2 (44/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)'''

Good job! Very nice discussion. (5/5%)

'''1.2.2 The Calculated NMR Properties of the Epoxides (2/5%)'''

You only do the NMR for one of the catalysts and the agreement with the literature is quite poor…I am not sure you represented the molecule correctly. (2/5%)

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (27/35%)'''

Again for the optical rotation you only show the calculated values for one of the epoxides. (7/15%)

Very good results and well done with the discussion and search in the literature (20/20%)

'''1.2.4 NCI Analysis for the Transition State (3/3%)'''

Nice discussion!

'''1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation (3/3%)'''

Again well done, nice discussion and comparison of both the techniques!

'''1.2.6 New Candidates (4/4%)'''

Good!

'''General Comments:''' Very good work, you have put a lot of effort and your discussion is great!

'''Total mark: 89%'''

Talk:Mod:XYZ12384

2013-11-12T17:25:18Z

Ad1511:

'''1.1 Part 1 (31/45%)'''

'''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)'''

Good results. Great discussion!

'''1.1.2 Atropisomerism in an Intermediate related to the Synthesis of Taxol (2+2%=4/10%)'''

The energy for your molecules are too high, looking at your molecules I can say that you haven´t represented them correctly, as the two H should be pointing up.

Hyperstabilitation of the alkenes, your discussion is a bit vague, you could have added some literature….

'''1.1.3 Taxol NMR - Spectroscopic Simulation using Quantum Mechanics (17/25%)'''

You missed the two possible conformations for each molecule, maybe that´s why you don´t obtain that good correlation with experimental data. But anyways, you modeled both compounds and compared the energy, so well done (3/5%)

Spectra

In the table comparing with the literature values for both 1H of both compounds is a bit incomplete. Anyways, you compare and discuss the values, so good job! (7+7=14%)

'''1.2 Part 2 (40/55%)'''

'''1.2.1 The Crystal Structures of the Shi Catalyst and the Jacobsen Catalyst (5%)'''

Well done!

'''1.2.2 The Calculated NMR Properties of the Epoxides (5%)'''

Good.

'''1.2.3 The Assignment of the Absolute Configurations for Alkenes 2 and 4 (23/35%)'''

Is obvious that the agreement with the literature is very poor, what wavelength have you used for those values? Anyway, well done with the research in the literature (5/15%).

Shi -

Good results and well done with the comparison with the literatures (10/10%)

Jacobsen -

Well done again with the results, but you could have added more discussion. (7/10%)

'''1.2.4 NCI Analysis for the Transition State (2/3%)'''

You describe what is obvious from the representation, maybe more discussion regarding bond forming and breaking would have helped you improving you mark here.

'''1.2.5 QTAIM Analysis for the First Transition State of RR Series of Shi Epoxidation (2/3%''')

Here is the same, a more interesting discussion rather than the obvious from the representation is missing.

'''1.2.6 New Candidates (3/4%)'''

Well done, but why do you think it will be a good candidate? Has it been studied computationally before?

General Comments: Well done, overall good results, but minor mistakes.
'''Total mark: 71%'''

Talk:Mod:XYZ12384

2013-11-12T17:24:17Z

Ad1511: Created page with "'''1.1 Part 1 (31/45%)''' '''1.1.1 Formation and Hydrogenation of Cyclopentadiene Dimer (10%)''' Good results. Great discussion! '''1.1.2 Atropisomerism in an Intermediate rel..."

Talk:Mod:KK1C

2013-10-22T15:47:33Z

Ad1511:

'''2.1 Hydrogenation of Cyclopentadiene Dimer (8/10)'''

Good results. I think you could have used less significant numbers, you don´t need so many decimals to spot the energy differences. Also, the text is a bit confusing, perhaps next time you want to divide it in more paragraphs and use more figures to make it easier to read.

'''2.2 Atropoisomerism in an intermediate related to taxol (8/10)'''

Well done spotting that they are 4 different conformations. You could have calculated the energies of all of them to double check you assumption about being the chairs the configurations with lower energy. Also, you could have added the table with all the elements that contribute to the energy to support your text.

Its true about the strain energy of the hyperstable alkenes, but what does this mean? I am not sure that you understand what it does imply.

'''3. Spectroscopy of an intermediate related to the synthesis of taxol (20/25)'''

Well done spotting the two possible configurations. Good results for the 1H and 13C spectra. But you could have calculated the enantiomer excess with the energy to obtain more information about the most abundant enantiomer.

'''4. Analysis of the properties of the synthesized alkene epoxides '''

'''4.3 Crystal Structures of the catalysts (5/5)'''

Well done finding the structures in the database and nice discussion about the molecules.

'''4.4 Calculated NMR properties of the epoxides (5/5)'''

Well done including both 1H and 13C spectra for both products and nice comparison with the literature.

'''4.5 Assigning the absolute configuration of the product (35/35)'''

Calculates and literature values of optical rotation

Good results and nice discussion.

Using the calculated properties of the transition state for the epoxidation reaction of phenylprop-1-ene

Good results. Perhaps you could have added equations to make it more easy to follow.

'''4.6 Investigating the non covalent interactions in the active site of the reaction transition state (3/3)'''

Well done, very good and elaborated discussion.

'''4.7 Investigating the electronic topology in the active site of the reaction transition state (3/3)'''

Good job!

'''4.8 Suggesting new candidates for investigation (0/4)'''

Not answered, is a shame as you have a really good report.

Overall: Congratulations! Really good work. However it´s a shame you missed answering the last question as it would have given you a higher grade…

'''Total Mark: 87%'''

Talk:Mod:KK1C

2013-10-22T15:46:12Z

Ad1511:

'''2.1 Hydrogenation of Cyclopentadiene Dimer (8/10)'''

Good results. I think you could have used less significant numbers, you don´t need so many decimals to spot the energy differences. Also, the text is a bit confusing, perhaps next time you want to divide it in more paragraphs and use more figures to make it easier to read.

'''2.2 Atropoisomerism in an intermediate related to taxol (8/10)'''

Well done spotting that they are 4 different conformations. You could have calculated the energies of all of them to double check you assumption about being the chairs the configurations with lower energy. Also, you could have added the table with all the elements that contribute to the energy to support your text.

Its true about the strain energy of the hyperstable alkenes, but what does this mean? I am not sure that you understand what it does imply.

'''3. Spectroscopy of an intermediate related to the synthesis of taxol (20/25)'''
Well done spotting the two possible configurations. Good results for the 1H and 13C spectra. But you could have calculated the enantiomer excess with the energy to obtain more information about the most abundant enantiomer.
'''4. Analysis of the properties of the synthesized alkene epoxides '''

'''4.3 Crystal Structures of the catalysts (5/5)'''

Well done finding the structures in the database and nice discussion about the molecules.

'''4.4 Calculated NMR properties of the epoxides (5/5)'''

Well done including both 1H and 13C spectra for both products and nice comparison with the literature.

'''4.5 Assigning the absolute configuration of the product (35/35)'''

Calculates and literature values of optical rotation

Good results and nice discussion.

Using the calculated properties of the transition state for the epoxidation reaction of phenylprop-1-ene

Good results. Perhaps you could have added equations to make it more easy to follow.

'''4.6 Investigating the non covalent interactions in the active site of the reaction transition state (3/3)'''

Well done, very good and elaborated discussion.

'''4.7 Investigating the electronic topology in the active site of the reaction transition state (3/3)'''

Good job!

'''4.8 Suggesting new candidates for investigation (0/4)'''

Not answered, is a shame as you have a really good report.

Overall: Congratulations! Really good work. However it´s a shame you missed answering the last question as it would have given you a higher grade…

'''Total Mark: 87%'''

Talk:Mod:KK1C

2013-10-22T15:41:55Z

Ad1511: Created page with "2.1 Hydrogenation of Cyclopentadiene Dimer (8/10) Good results. I think you could have used less significant numbers, you don´t need so many decimals to spot the energy differe..."

2.1 Hydrogenation of Cyclopentadiene Dimer (8/10)

Good results. I think you could have used less significant numbers, you don´t need so many decimals to spot the energy differences. Also, the text is a bit confusing, perhaps next time you want to divide it in more paragraphs and use more figures to make it easier to read.

2.2 Atropoisomerism in an intermediate related to taxol (8/10)

Well done spotting that they are 4 different conformations. You could have calculated the energies of all of them to double check you assumption about being the chairs the configurations with lower energy. Also, you could have added the table with all the elements that contribute to the energy to support your text.

Its true about the strain energy of the hyperstable alkenes, but what does this mean? I am not sure that you understand what it does imply.

3. Spectroscopy of an intermediate related to the synthesis of taxol (20/25)

Well done spotting the two possible configurations for each molecule. Good results for both 1H and 13C. ΔG Can be used to calculate K, perhaps you could have calculated the equilibrium constant to compare which product is more likely to be more abundant.

4. Analysis of the properties of the synthesized alkene epoxides

4.3 Crystal Structures of the catalysts (5/5)

Well done finding the structures in the database and nice discussion about the molecules.

4.4 Calculated NMR properties of the epoxides (5/5)

Well done including both 1H and 13C spectra for both products and nice comparison with the literature.

4.5 Assigning the absolute configuration of the product (35/35)

Calculates and literature values of optical rotation

Good results and nice discussion.

Using the calculated properties of the transition state for the epoxidation reaction of phenylprop-1-ene

Good results. Perhaps you could have added equations to make it more easy to follow.

4.6 Investigating the non covalent interactions in the active site of the reaction transition state (3/3)

Well done, very good and elaborated discussion.

4.7 Investigating the electronic topology in the active site of the reaction transition state (3/3)

Good job!

4.8 Suggesting new candidates for investigation (0/4)

Not answered, is a shame as you have a really good report.

Overall: Congratulations! Really good work. However it´s a shame you missed answering the last question as it would have given you a higher grade…

Total Mark: 87%