Talk:Mod:CSWmodule3

Cope Rearrangement

Presentation:

Data generally tabulated – would be useful to put vibrational frequencies/energies into tables also (where found in text) for ease of reading. Good use of Jmol. Animations provided for boat TS, same for chair? Files shared where appropriate.

Results:

A number of anti and gauche conformer considered. Correctly noted gauche 3 conformer is lowest energy at the HF level of theory – try to explain this? Reoptimised anti 2 isomer as well as gauche 3 – good. Noted the difference in energetic ordering at higher level of theory – v.good. Frequency analysis for anti 2 v.good – included IR spectra and thermochemical data at 0K and 298K.

Chair/boat TS: Results generally good – TSs found. IRC calculations carried out for chair and boat. Mis-labelling of IRC graphs? Activation energies calculated for chair and boat at both levels of theory at 0K and 298K – v.good.

Understanding:

Good introduction to overall report and cope rearrangement section. A summarising paragraph as to what was found out in this investigation and the path the reaction takes would be useful. Steps taken clear – could expand on reasoning why certain methods/keywords etc. were used. Good understanding of using higher levels of theory and the computational expense associated with these. Results commented on appropriately.

Diels Alder

Presentation:

Generally as above. Data and symmetries all tabulated. A little strange ordering in the exo/endo section, with energies only provided in the conclusion.

Results:

MOs of reactants good and correct symmetries noted. MOs of TS also good and HOMO/LUMO interactions of reactants explained.

Endo/exo: Results generally good. Correctly noted endo is lower in energy than exo. Student has done extra work, by carrying out IRC calculations – good. What do these calculations tell us?

Understanding:

Good introduction to topic. Steps taken explained, but again could further comment on why. HOMO/LUMO interactions explained well. Considered kinetic and thermodynamic control of reaction. For exo/endo student understands the balance of steric repulsion vs. the secondary orbital overlap effect – apply these to your results – are these apparent?