Talk:Mod:jlm2014

Cope Rearrangement

Presentation:

Data generally tabulated – good! Limited use of images. No use of Jmol or animations. Tables and figures not given legends. Links to files?

Results:

A number of anti and gauche conformers investigated, including gauche 3 which is correctly noted as the lowest energy isomer at this level of theory. Explanation as to why this might be? Anti 2 reoptimised. Difference in geometry noted. Frequency analysis carried out – IR spectrum? Thermochemical data provided for 298K, results for 0K?

Boat/chair TS: Chair TS optimised. Steps taken very vague with ‘1st method’ and ‘2nd method’ - explain what these methods are and how they differ! Results for boat TS? IRC calculations? Activation energies calculated for both levels of theory at 298K and 0K – very good.

Understanding:

No introduction to topic. Steps taken are not stated or explained. Results that are provided are generally good – but what do these tell us? Although it is correct to predict the chair TS, this is not because it is closer to its experimental value, it is due to the lower activation energy for the chair TS!

Diels Alder:

Presentation:

Data tabulated – good. MO images good. Again no use of Jmol. Animation of vibrational frequency good. Files where calculations failed would be useful so I can see what went wrong.

Results:

MOs for reactants good and correct symmetries assigned. Haven’t actually labelled what these are MOs of. MOs of TS good and HOMO/LUMO interactions explained. Activation energy calculated – good.

Results for the regioselectivity of the Diels Alder reaction?

Understanding:

No introduction or conclusion. Steps taken provided. Would be good to include why these steps/methods/levels of theory/keywords were used.