Talk:RG1712

Comments

Cyclopentadiene (0.20)

Good intro.

"Each program possesses its own distinctive energy scale and so in order to ensure consistency the same program must be used for all calculations."

nice!

"Energies of Molecules 1 and 2 " "exo, endo"

Please try to be consistent with your labels in graphs and tables. Use one label - or both.

Taxol (0.25)

Nice section.

Why didn't you discuss the angles for the hyperstable olefins a bit more? What do those values mean? How are they different between Olefine and alkane? Why/how do they influence the total energy?

Nice extra effort on analysing the different conformations for molecule 17 and 18!

Table 12 - very nice discussion!

"One point of note however is the difference in the shift of atom number 26, the alkene proton, on going from the chair to the twist-boat conformation. The proton is more deshielded when the molecule lies in the chair conformation. An examination of the structure would seem to suggest that this is due to the differing number of van der Waals interactions between conformers. "

good!

Epoxide (0.05)

Very detailed discussion of the crystal structures. Very nice!

Optical Rotation and TS (0.35)

Good section!

"Enantiomeric Excess Calculations - Conclusions" nice.