Rep talk:Mod:NPG11041993

Very good exercise, complemented with much extra information and insight. Pity that some parts of the exercise were not completed. Nice go at introduction to the theory. Computational chemistry is not only limited at finding the electronic energy of the molecule (this branch is informally called quantum chemistry) as done in this exercise, it does not even need to solve the Schrödinger equation in any form: there is a lot of computational chemistry out there! When optimizing conformers, were frequencies all positive? You correctly compare the energies at different levels of theory. Are the geometries comparable? In the IRC section you mention the system goes through a syn conformation. Is there a stable syn conformer? Which stable conformer is the end of the IRC in each case? You don't seem to have reoptimised the transition state at higher level or compared the activation energies with experimental values. In your diagram showing the secondary orbital effect on the activation energy, should the products have the same energy? Missing analysis of the orbitals of the butadiene-ethene transition state and connection with reactants orbitals. Regarding your comment on bond length in the Maleic Anhydride + Cyclopentadiene reaction, why would you not expect a large bond distance at the transition state when bonds are forming? Jbettenc (talk) 11:51, 4 December 2014 (UTC)