Talk:Mod:heresjohnny

Fully interpret the IRC calculations. What conformers does the TS connect?

What happens to the bond lengths at the transition state? Is the reaction synchronous or asynchronous? Could also talk about why the reaction is allowed in terms of the symmetry of the HOMO/LUMO of the reactants. Calculation of the activation energies was done well though AM1 should not find that the transition state is lower in energy than the reactants! You appear to be optimising different molecules with differnet levels of theory – this is not a good idea. All molecules should be optimised with the same level of theory so that energy values can be meaningfull compared.