The Quantum Mechanics of Chemical Reactions Involving Conjugate Double Bonds

Abstract

The various theories of conjugate double bonds are discussed on the basis of quantum mechanics. The potential energy surfaces for the addition of diatomic molecules to such bonds are calculated by the generalized Heitler‐London method. It is shown that various mechanisms are possible for such reactions and that such effects as the steric repulsions of the various inactive groups in the molecule and the nature of the catalytic surface on which such reactions often take place determine whether 1–2 or 1–4 addition takes place.