Theoretical Study of Pnicogen Bonding Interactions between ECl3(P,As)and Different Electron Donors

摘要

cqvip:The pnicogen bond interaction between different electron donors(anion, π-electron, heteroatom) and ECl3(E = As, P) was calculated by the method of MP2/aug-cc-p VTZ. It has been indicated that the pnicogen bonds of complex formed by the anion and ECl3 are more stable than that by the neutral electron donor, in which the pnicogen bonds of complex formed by NH3 and ECl3 are the most stable, and that by H2S and ECl3 is the least stable. The nature of pnicogen bond interaction is the closed shell interaction by AIM analysis, and BCP electron density is positively correlated to the complex interaction energy. RDG and DDF graphical analyses are performed to visualize the nature of pnicogen bond interaction from different donors, the position and strength of the pnicogen bond interaction, as well as the rearrangement of electron density after the formation of pnicogen bond system.