Talk:Mod:tf910

Introduction

Good introduction but be careful, the quantum chemistry program that computes PES is GAUSSIAN. GAUSSVIEW is only the graphical interface software.

Cope rearrangement

Some conformers optimised. Good to comment about their relative energy. Good interpretation of the frequency calculation. TS successfully optimised during the different methods suggested. You could have commented and compared the two Chair TS optimised for example. Good interpretation of the IRC calculation although the 2 calculations with 50 and 100 steps look the same to me! Good conclusion about the preferred mechanism. What about the agreement with experiments?

Diels Alder

RE butadiene + ethene, give some numbers for geometry parameters, why do you think the two fragments are interacting? What empirical data can you compare this with to back up this claim? What does the imaginary and lowest real frequency indicate about symmetry conservation in this reaction? Can you annotate the secondary orbital overlap in the computed orbitals with the hypothetical diagram you have drawn? Do the two theories match convincingly? (http://pubs.acs.org/doi/abs/10.1021/ar0000152)