CALCULATED INVERSION BARRIERS AND PROTON AFFINITIES FOR P(CH3)3 AND P(C6H5)3

The inversion barriers and proton affinities for trimethyl- and triphenyl-phosphine have been calculated using large basis set single-determinant ab initio calculations. The estimated inversion barrier for trimethylphosphine was calculated to be 47.5 kcal/mol, while the corresponding barrier in triphenylphosphine is estimated at 35.1 kcal/mol. The proton affinities for trimethylphosphine and triphenylphosphine were found to be 240.2 and 250.6 kcal/mol, respectively. © 1990.