Talk:Mod:angela910118

Introduction

Good short introduction. The sorfware used to run the calculation is Gaussian and not Gaussview which is the graphical interface of Gaussian.

Cope rearrangement

Some conformers successfully optimised , not all of them. Is it good to discuss their relative energy. How did you check that the stationary points found were minima on the potential energy surface? You did not fully interpret the frequency calculation. Transition states successfully optimised with the different methods suggested. Again “According to the frequency calculation, the data gained indicates there is only one imaginary frequency which is ­839cm­-1” what does it mean? IRC calculations: what do you conclude from it? Which conformer does the transition state connect? What can you say about the agreement between theoretical and experimental activation energies? According to your calculations, which is the preferred mechanism? What's the purpose of opt=noeigen?

Diels-­Alder cycloaddition

The lowest real frequency is symmetry breaking, suggesting that this motion is uphill in energy (and would not occur). Why does fragment orbital symmetry determine reactivity (Woodward/­Hoffmann, Fukui etc.) What is the main structural difference between the exo and endo forms in maleic anhydride and cyclohexadiene? How does the van der Waals radius explain that the molecule is at a transition structure? How might this effect the energies at the TS? Can you label the SOO interactions in the computed MO diagrams? extra discussion on this: <http://pubs.acs.org/doi/abs/10.1021/ar0000152>