화학공학소재연구정보센터
Chemical Physics Letters, Vol.641, 84-89, 2015
Exploring the PX3:NCH and PX3:NH3 potential surfaces, with X = F, Cl, and Br
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 center dot center dot center dot 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. (C) 2015 Elsevier B.V. All rights reserved.