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Talk:Mod:3rdyearchemist

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Cope Rearrangement

Presentation:

Report is very clearly laid out. Data all tabulated. Good use of Jmol/images. Animations for vibrational frequencies? Links to dspace?

Results:

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Cope Rearrangement

Presentation:

Report is very clearly laid out. Data all tabulated. Good use of Jmol/images. Animations for vibrational frequencies? Links to dspace?

Results:

A number of anti and gauche conformers studied – v.good. Correctly noted gauche 3 is lowest energy conformer – why? Anti 2 isomer reoptimised as well as a number of the other low energy conformers – v.good. Noted at a higher level of theory gauche 3 is no longer the lowest energy conformer. This is explained well using hyperconjugation and MOs. Vibrational analysis was also carried out for these isomers and thermochemical data provided for both levels of theory – excellent.

Chair/boat TS: Results good. TSs found. IRC calculations carried out using a number of different methods for chair. Same for boat? Activation energy calculated for chair and boat for DFT level of theory. Results for HF? At 0K?

Understanding:

Good introduction. Steps taken clear – could expand on reasons why these steps were taken/levels of theory used/keywords etc. Generally good analysis of the results obtained. Would benefit from a concluding paragraph summarising findings.


Diels Alder

Presentation:

As above.

Results:

MOs of reactants good and correct symmetries assigned. Obtained transition states – MOs good and assigned correct symmetries. Diagrams very good at explaining LCAO theory – but a written explanation would help.

Endo/exo: MOs for reactants good – a shame ran out of time for TSs. Understood balance of steric hindrance and secondary orbital overlap, but couldn’t apply to your results as calculations weren’t run.

Understanding:

Good introduction. Steps taken are not mentioned. Results are good, but there is no written explanation for these. What do the results tell you? Report feels rushed towards the end, as the first section was very thorough.

gauche conformers studied – v.good. Correctly noted gauche 3 is lowest energy conformer – why? Anti 2 isomer reoptimised as well as a number of the other low energy conformers – v.good. Noted at a higher level of theory gauche 3 is no longer the lowest energy conformer. This is explained well using hyperconjugation and MOs. Vibrational analysis was also carried out for these isomers and thermochemical data provided for both levels of theory – excellent.

Chair/boat TS: Results good. TSs found. IRC calculations carried out using a number of different methods for chair. Same for boat? Activation energy calculated for chair and boat for DFT level of theory. Results for HF? At 0K?

Understanding:

Good introduction. Steps taken clear – could expand on reasons why these steps were taken/levels of theory used/keywords etc. Generally good analysis of the results obtained. Would benefit from a concluding paragraph summarising findings.


Diels Alder

Presentation:

As above.

Results:

MOs of reactants good and correct symmetries assigned. Obtained transition states – MOs good and assigned correct symmetries. Diagrams very good at explaining LCAO theory – but a written explanation would help.

Endo/exo: MOs for reactants good – a shame ran out of time for TSs. Understood balance of steric hindrance and secondary orbital overlap, but couldn’t apply to your results as calculations weren’t run.

Understanding:

Good introduction. Steps taken are not mentioned. Results are good, but there is no written explanation for these. What do the results tell you? Report feels rushed towards the end, as the first section was very thorough.