An Ab Initio Study of the [1,2] Proton Transfer from Phosphine Oxide to Phosphinous Acid

Cramer, C. J.; Dykstra, C. E.; Denmark, S. E.
Chem. Phys. Lett. 1987, 136, 17.

Large basis set, well-correlated ab initio electronic structure calculations have been performed on the H3PO isomers, phosphine oxide and phosphinous acid. The difference in equilibrium stabilities is less than 3 kcal/mol and the barrier to unimolecular rearrangement was found to be 68 kcal/mol.