Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X = F, Cl, and Br

Abstract

Ab initio MP2/aug′-cc-pVTZ calculations have been carried out to explore the PX3:NCH and PX3:NH3 potential surfaces, with X=F, Cl and Br. Four unique minima exist on the PX3:NCH surfaces, and three on the PX3:NH3 surfaces. Complexes stabilized by pnicogen bonds, hydrogen bonds, halogen bonds, and electrostatic interactions have been found at these minima. The global minimum on each surface is a complex with a P···N pnicogen bond. Binding energies at corresponding minima are ordered with respect to the PX3 molecules as PF3<PCl3<PBr3. Charge-transfer stabilizes all complexes with intermolecular bonds.