Talk:Denzel

1.2.1 Cp Dimers: Energies and structures are good. Statement of results is okay but a short analysis or reasoning behind the kinetic control for the dimerisation and thermodynamic control for the hydrogenation would be welcome.

1.2.2 NAD: Minimised energy for structures are rather high, did you assign a positive charge to the pyridinium N? Your choice of minimised structures are lacking in comparison between different conformations and so a reason for the choice. Dative binding is not the sole reason behind Grignard selectivity, what is a moer likely reason?

1.2.3 Taxol: Energies are okay.

1.3.1 Carbene: Is there a particular reason there is a lack of electron density around the alkene anti to the chlorine? Be careful when trying to relate IR frequencies to bond strength!

Mini-Project: A little on the short side and not really the most adventurous choice. Will VDW forces between the isomers differ that greatly? Of note, melting point analysis is rarely used in modern synthetic chemistry. What's really missing is a quantitative, side by side, comparison of your calculated spectra and their deviations from the literature with a proper analysis of what's going on and, specifically, possible reasons behind the deviations. In the future, present NMR data in numerical order, rather than carbon order. More thought could have gone into this.