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Theoretical insights into the π‐hole interactions in the complexes containing triphosphorus hydride (P 3 H 3 ) and its derivatives
Author(s) -
Wang Yuehong,
Li Xiaoyan,
Zeng Yanli,
Meng Lingpeng,
Zhang Xueying
Publication year - 2017
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520616019223
Subject(s) - chemistry , cooperativity , interaction energy , hydrogen bond , hydride , cooperative binding , binding energy , electrostatic interaction , crystallography , non covalent interactions , hydrogen , atomic physics , chemical physics , molecule , physics , binding site , biochemistry , organic chemistry
The π‐hole of triphosphorus hydride (P 3 H 3 ) and its derivatives Z 3 X 3 ( 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… Z 3 X 3 complexes and the mutual influence between π‐hole interactions and the hydrogen bond in the HCN…HCN… Z 3 X 3 and HCN… Z 3 X 3 …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 ( V S,max ) and the interaction energy. Moreover, the V S,max of 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 than vice versa . The mutual enhancing effect between the π‐hole interaction and the hydrogen bond in the HCN…HCN… Z 3 X 3 complexes is greater than that in the HCN… Z 3 X 3 …HCN complexes.