title: Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives.
abstract: The π-hole of triphosphorus hydride (P3H3) and its derivatives Z3X3(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, the VS,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 than vice 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.
authors.affiliation: College of Chemistry and Material Sciences, Key Laboratory of Inorganic Nano-materials of Hebei Province, Hebei Normal University, Shijiazhuang, Hebei 050024, People's Republic of China.
authors.forename: Yuehong
authors.initials: Y
authors.lastname: Wang
authors.affiliation: College of Chemistry and Material Sciences, Key Laboratory of Inorganic Nano-materials of Hebei Province, Hebei Normal University, Shijiazhuang, Hebei 050024, People's Republic of China.
authors.forename: Xiaoyan
authors.initials: X
authors.lastname: Li
authors.affiliation: College of Chemistry and Material Sciences, Key Laboratory of Inorganic Nano-materials of Hebei Province, Hebei Normal University, Shijiazhuang, Hebei 050024, People's Republic of China.
authors.forename: Yanli
authors.initials: Y
authors.lastname: Zeng
authors.affiliation: College of Chemistry and Material Sciences, Key Laboratory of Inorganic Nano-materials of Hebei Province, Hebei Normal University, Shijiazhuang, Hebei 050024, People's Republic of China.
authors.forename: Lingpeng
authors.initials: L
authors.lastname: Meng
authors.affiliation: College of Chemistry and Material Sciences, Key Laboratory of Inorganic Nano-materials of Hebei Province, Hebei Normal University, Shijiazhuang, Hebei 050024, People's Republic of China.
authors.forename: Xueying
authors.initials: X
authors.lastname: Zhang
keywords: cooperativity; molecular electrostatic potential; topological analysis of electron density; π-hole interaction