User contributions for Pd05

13:0813:08, 18 March 2013 diff hist +953 N Talk:Mod:Laura91 Created page with "Cpd dimers: Excellent, if slightly lengthy, answer. Taxol: The ring junction for your structure 9 is incorrect, it should be cis, so your energy for this structure is incorrec..." current
13:0813:08, 18 March 2013 diff hist +587 N Talk:Mod:AHall Computational Lab Module 1 Created page with "Cpd dimers: Good. Taxol: Excellent. Carbene: Again, excellent. Glycosidation: Very close, you could go further in your analyses. This is more than just charge donation an..." current
13:0713:07, 18 March 2013 diff hist +1,825 N Talk:Mod:AlexanderGray Created page with "Cpd dimers: Your energies are good. Your explanation and analysis could use a little work though. You put in quite a large table of the breakdown of the MM2 energies but you d..." current
13:0713:07, 18 March 2013 diff hist +326 N Talk:Mod:ERMGERD Created page with "Cpd dimers: Your energies are good. Your analysis could have been a little clearer. Taxol: Your structures are incorrect! It is also very difficult to tell what’s going o..." current

11:0711:07, 18 February 2013 diff hist −9 Mod:timetable →Timetable for computational experiments

17:0217:02, 12 February 2013 diff hist +1,092 Talk:Mod:Skilganon2 →Comments current
17:0217:02, 12 February 2013 diff hist +1,581 N Talk:Mod:blackmesa Created page with "Cpd dimers: Good to see you relating energetic terms to structural differences. Not the best explanation of kinetic Vs. thermo control, and you open with an unfinished sentenc..." current
17:0117:01, 12 February 2013 diff hist +1,168 N Talk:JadeDamon2 Created page with "Cpd dimers: Excellent. Quite an essay though, a couple of paragraphs would have been enough. Taxol: Your link to jmol structure 4 is broken. However, the energy looks fine s..." current
17:0117:01, 12 February 2013 diff hist +814 N Talk:Mod:7521 Created page with "Cpd dimers: Excellent. Taxol: Those jmol structures are bizarre, what happened? Your energies are all over the place. Nice discussion on hyper-stable alkenes though. Carben..." current
17:0117:01, 12 February 2013 diff hist +1,108 N Talk:Mod:ilikecake Created page with "Cpd dimers: Excellent. Good to see you relating energetic terms to structural components. Taxol: The geometry of your alkene is incorrect and your structures are definitely n..." current
17:0017:00, 12 February 2013 diff hist +1,507 N Talk:Mod:ac4610b Created page with "Cpd dimers: Your energies are good but your explanation of thermo vs. kinetic control, while correct, could be a little clearer. Good to see you relating energetic terms to str..." current

09:2809:28, 14 December 2012 diff hist +1,073 N Talk:Mod:fyl10m1ha Created page with "Cpd dimers: Excellent. Taxol: Your structre for 9 is slightly out, take a look at the bridge hydrogens, resulting in slightly higher energies. Good answer nonetheless. Carb..." current
09:2709:27, 14 December 2012 diff hist +982 N Talk:Mod:LIUXYLANA1 Created page with "Cpd dimers: Excellent. Taxol: It is not good enough to simply state that the alkene is hyperstable, where is your evidence? Good to see you investigating different conformati..." current
09:2609:26, 14 December 2012 diff hist +1,483 N Talk:Mod:lyjxiong Created page with "Cpd dimers: It would have been nice to see some jmols of your structures. Good to see you relating energies to structural features of the molecule. Taxol: Good to see you inve..." current
09:2509:25, 14 December 2012 diff hist +1,498 N Talk:Mod:js71ckl10 Created page with "Cpd dimers: Well written and nice discussion. Taxol: Unfortunately, the geometry of your alkene for 9 is incorrect, leading to an incorrect structure and incorrect energies! ..." current

10:3910:39, 5 March 2012 diff hist +270 N Talk:Mod:pdg08mod1 Created page with " Cpd dimers: Energies are correct. Good answer. Taxol: Good to see you thinking through and analysing the most obvious conformers. Carbene: Analysis? Glycosidat..." current
10:3910:39, 5 March 2012 diff hist +752 N Talk:Mod:rjg286 Created page with " Cpd dimers: Your calculations are correct but you’ve got the isomers mixed up! A discussion of thermo/kinetic control would have been nice to show you really understand the..." current
10:3910:39, 5 March 2012 diff hist +776 N Talk:Mod:kandyrocks1 Created page with " Cpd dimers: Good discussion and excellent answer. Taxol: Good to see you analysing the three most obvious conformers of the molecule. Another very good discussion and an..." current
10:3810:38, 5 March 2012 diff hist +913 N Talk:Mod:mod1 aal109 Created page with " Cpd dimers: Excellent answer. Taxol: Nice to see the reaction mechanism. Good to see you producing such a thorough analysis. However, do I really need to see the bond an..." current
10:3810:38, 5 March 2012 diff hist +2,172 N Talk:Mod:RM13Q4 Created page with " Cpd dimers: “Observed experimentally” is a preferable phrase to “been seen”. Jmols? It would have been nice to have an in depth explanation of thermo/kinetic control ..." current
10:3710:37, 5 March 2012 diff hist +1,185 N Talk:COOKIESANDCREAM Created page with " Cpd dimers: Good outline of the differences between dimer energies. Hmmm, missing a reference here are we? Good discussion of thermo/kinetic control. Taxol: Twist coat?..." current
10:3710:37, 5 March 2012 diff hist +1,290 N Talk:Mod1GL1990 Created page with " Cpd dimers: Could be written a little more concisely, but very good answers nonetheless. Taxol: Your 9 chair jmol is definitely not a chair. Why analyse just the chair and..." current
10:3610:36, 5 March 2012 diff hist +1,212 N Talk:Mod:lg1109mod1 Created page with " Cpd dimers: Instead of ‘according to the table’, say something like ‘according to our calculations’, the table is not the source of the answers, your calculations are...."
10:3410:34, 5 March 2012 diff hist +2,386 N Talk:Mod:Sabrina Created page with " Cpd dimers: Good to see you analysing the energies in terms of structural effects, but do you really think this is the origin of the kinetic control observed? Taxol: Will ..." current
10:3410:34, 5 March 2012 diff hist +1,388 N Talk:Mod:jgh001 Created page with " Cpd dimers: Well written. Very good discussion. However, it would have been nice to view some jmols of your structures. Taxol: Good to see you’re thinking in terms of..." current

12:5112:51, 6 February 2012 diff hist +1,554 N Talk:Mod:GD409 module1 Created page with " Cpd dimers: Your explanation of endo selectivity is a little meandering. Try to be more concise. Good to see you relating energies to structural features. And that you are a..." current
12:5012:50, 6 February 2012 diff hist +1,486 N Talk:Mod:chilong module1 Created page with " Cp dimers: Your explanation could be a little more concise. Nice to see you realise the limitations of an MM approach. Try to use either numbers or letters to label your str..." current
12:5012:50, 6 February 2012 diff hist −129 Talk:La409Mod1 No edit summary current
12:4912:49, 6 February 2012 diff hist +968 N Talk:La409Mod1 Created page with " Cp dimers: Good to see you relating energies to structural features of the molecule. Taxol: Good discussion. Carbene: Good that you’ve noticed the lack of symmetry i..."
12:4812:48, 6 February 2012 diff hist +480 N Talk:Mod:elablablagdb Created page with " 1.2.1 Cp dimers: Excellent. Taxol: Another excellent discussion. Carbene: A Baeyer-villager reaction as well? Seems like you almost had too much time on your hands. ..." current
12:4812:48, 6 February 2012 diff hist +1,025 N Talk:Mod:Ab mod1 Created page with " Cp dimers: The endo rule is an empirical observation, not scientific fact. FO are the real reason this is observed, keep this in mind! Would have been nice to see an analysi..." current
12:4812:48, 6 February 2012 diff hist +591 N Talk:Module 1 - ceg09 Created page with " Cpd dimers: Excellent discussion. Good use of jmols. Taxol: Another excellent discussion. Carbene: Glad you noticed the PM6 bug. Good work. Glycosidation: Good t..." current
12:4712:47, 6 February 2012 diff hist +1,869 N Talk:Mod:clc09 Created page with " Cpd dimers: Although your answers are correct, your discussion could use a little more work. It’s a tad brief, try to flesh your answers out, even use more diagrams or jmol..." current
12:4612:46, 6 February 2012 diff hist +870 N Talk:Mod:ja2209module1 Created page with " Cpd dimers: I like your detailed jmols. Taxol: It’s not entirely relevant to compare the hydrogenated product to the alkene, as they are not isomers, but good to see you..." current

11:3011:30, 11 March 2011 diff hist +1,113 N Talk:Sunkiss pl1208 01 New page: 1.2.1 Cp dimers: That’s quite a lengthy answer, it’s a good one though. 1.2.2 NAD: Good to see you presenting your minimisation graphically. Excellent analysis. 1.2.3 Taxol: A ver...
11:3011:30, 11 March 2011 diff hist +1,547 N Talk:Mod:FolarinDuduyemi New page: 1.2.1 Cp dimers: Jmols? Is this supposed hindrance the sole reason behind the kinetic/thermo selectivity? What are the structural features relating to the energy differences between 3/4?... current
11:2911:29, 11 March 2011 diff hist +714 N Talk:Mod 1: CouchMA New page: 1.2.1 Cp dimers: Energies and structures are fine. Could you give a more quantitative answer for 3/4 hydrog? Note that it is not valid to compare 1/2 or 3/4 or5 as they are not isomers.... current
11:2911:29, 11 March 2011 diff hist +1,173 N Talk:Mod1:jc808 New page: 1.2.1 Cp dimers: Energies and structures are fine. What is the basis of the endo rule? It is not valid to compare 5 to 4/3 because they are not isomers. 1.2.2 NAD: Good to see you’re... current
11:2911:29, 11 March 2011 diff hist +1,814 N Talk:Hoss.Module1 New page: 1.2.1 Cp dimers: The reason lay, not lied. Good discussion but a little meandering, could have been structured better. 1.2.2 NAD: You’re missing a Jmol for 5. A better way to pres... current
11:2811:28, 11 March 2011 diff hist +1,368 N Talk:Mod 1: Tom Campling New page: 1.2.1 Cp dimers: Energies and structures are fine. What is the basis of the endo rule? What are the structural features causing the difference in bending strain between 3 and 4? 1.2.2 ... current
11:2811:28, 11 March 2011 diff hist +980 N Talk:Mod:com7 New page: 1.2.1 Cp dimers: Jmols? Good energies. Exactly what structural features cause the differences in energies? Where did hydroboration come from? 1.2.2 NAD: Looks good. 1.2.3 Taxol:... current
11:2811:28, 11 March 2011 diff hist +1,162 N Talk:Mod:eb108m1 New page: 1.2.1 Cp dimers: Your energies look good, your discussion is also good. 1.2.2 NAD: A better way to present your minimisation to a reader would have been graphically (ie, energy vs. di... current
11:2811:28, 11 March 2011 diff hist +1,567 N Talk:Mod:Sc2108 Module 1 New page: 1.2.1 Cp dimers: Your jmols for molecules 1 and 2 are the same. Some discussion about kinetic/thermodynamic control would have been nice. 1.2.2 NAD: You don’t really need to highlight... current
11:2711:27, 11 March 2011 diff hist +1,331 N Talk:Mod:wyc08 New page: 1.2.1 Cp dimers: You don’t really need to give energies in two units, kcal mol-1 is the standard and would do alone. The endo rule does is not always followed! Good to see you relatin... current
11:2711:27, 11 March 2011 diff hist +2,091 N Talk:Mod1:ch1508 New page: 1.2.1 Cp dimers: You really think the endo conformation is that strange? Would have been nice to have a little more about kinetic/thermo control. Excellent discussion and nice to see a ... current
11:2711:27, 11 March 2011 diff hist +1,307 N Talk:Mod:cb208 New page: 1.2.1 Cp dimers: Jmols? Not the clearest explanation of kinetic vs thermodynamic control, or the endo rule. Your energies are good. 1.2.2 NAD: Nice minimisation. Your answers are goo... current
11:2611:26, 11 March 2011 diff hist +1,619 N Talk:00554846 Org1 New page: 1.2.1 Cp dimers: You’ve got your answer the wrong way around! Nice to see a quantitative analysis of the relative alkene strains. 1.2.2 NAD: The information in tables 3 and could have... current
11:2611:26, 11 March 2011 diff hist +1,434 N Talk:Mod:md308 New page: 1.2.1 Cp dimers: Good results and discussion. 1.2.2 NAD: Nice to see you’re thinking of ways around the lack of support for Mg in MM2. Did you optimise the geometry in terms of the d... current

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11 March 2011