Umbrella inversion and structure of phosphorus-containing compounds: A quantum chemical study

Abstract

Ab initio and density functional theory calculations were used to determine structure and inversion barrier at phosphorous (III) for open and cyclic phosphorus-containing compounds. Structures of the investigated systems were compared with the available experimental data. Effects of ring size on the P-inversion barriers in these molecules have been discussed. The largest/smallest inversion barrier was reported for phosphocyclopropene/trivinylphosphine (85.1/21.0 kcal/mol). Inversion rate and half-life time were computed.