Author:
Wang Yuehong,Li Xiaoyan,Zeng Yanli,Meng Lingpeng,Zhang Xueying
Abstract
The π-hole of triphosphorus hydride (P3H3) and its derivativesZ3X3(Z= P, As;X= H, F, Cl, Br) was discovered and analyzed. MP2/aug-cc-pVDZ calculations were performed on the π-hole interactions in the HCN...Z3X3complexes and the mutual influence between π-hole interactions and the hydrogen bond in the HCN...HCN...Z3X3and HCN...Z3X3...HCN complexes studied. The π-hole interaction belongs to the typical closed-shell noncovalent interaction. The linear relationship was found between the most positive electrostatic potential of the π-hole (VS,max) and the interaction energy. Moreover, theVS,maxof the π-hole was also found to be linearly correlated to the electrostatic energy term, indicating the important contribution of the electrostatic energy term to the π-hole interaction. There is positive cooperativity between the π-hole interaction and the hydrogen bond in the termolecular complexes. The π-hole interaction has a greater influence on the hydrogen bond thanvice versa. The mutual enhancing effect between the π-hole interaction and the hydrogen bond in the HCN...HCN...Z3X3complexes is greater than that in the HCN...Z3X3...HCN complexes.
Publisher
International Union of Crystallography (IUCr)
Subject
Materials Chemistry,Metals and Alloys,Atomic and Molecular Physics, and Optics,Electronic, Optical and Magnetic Materials
Cited by
4 articles.
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