Talk:Mod:jfg06

1.1 Good results and discussion about the thermodynamic vs. kinetic control; the contributions to strain are well analysed.

1.2 The calculations are good and reasoning for the stereochemical outcomes of the reactions is correct. CO groups appear to be in the right orientation, but it would have been helpful to state the appropriate dihedral angle.

1.3 Calculations and discussion are good.

1.4 The values are a little high for three of the four structures. Factors for nucleophilic attack at CO are correctly identified. The report in the literature suggests that the reaction can only go via certain conformations, but on manipulating each conformer, it is possible to get them all into a good position for reaction. The computational chemistry is not well discussed or rationalised in the report and it appears MM2 analysis of the starting material cannot provide the complete picture.

2 This question is well answered, with nice MO diagrams and good results and explanations for the IR stretches. The weakening of the C-Cl bond in the diene is specifically due to donation of pi electron density from the double bond to the C-Cl sigma* antibonding orbital.

MP Interesting choice for the project. The calculated spectral data are well analysed by comparison to the literature values. Some of the error may also have been due to the flexibility of your molecule, making it harder to find the favoured conformation (in fact at room temperature, the conformation may be better described as a Boltzmann distribution of various accessible conformers.