Talk:Mod:am4011

Introduction Good general introduction. Be careful: Gaussview is a software that allows you to visualize the molecules, the molecular orbitals for example and to interact with Gaussian – Gaussian actually does the calculation not Gaussview.

Cope rearrangement Very good introduction for the Cope rearrangement exercise. Some conformers were successfully identified – although not all of them. Good discussion about their relative energy. Be careful: DFT stands for Density Functional Theory and not Discrete Fourier Transform! What are the aims of doing a frequency calculation? “there are no vibrational modes which have a frequency of less than 0, these frequencies would show that the optimisation was not complete.” -> no imaginary frequency means the optimized geometry is a minimum on the potential energy surface, one imaginary frequency would have meant that the optimisation was complete but that it converged to a Transition State and not a minimum on the potential energy surface. Chair and Boat structures successfully identified with the different methods proposed. What do you conclude from the IRC calculation? Which conformers does the Transition State connect? What is the preferred mechanism?

Diels-Alder The MO diagram should show the ethene HOMO and and butadiene LUMO interacting with each other to give the cyclohexene LUMO. The orbitals should be presented so that the symmetry features you are describing are apparent.

Good referencing.