Cooperativity effects between regium-bonding and pnicogen-bonding interactions in ternary MF•••PH3O•••MF (M = Cu, Ag, Au): an ab initio study

被引：6

作者：

Zhang, Zan ^{[1
,2
]}

Lu, Tian ^{[3
]}

Ding, Luyang ^{[1
,2
]}

Wang, Guanyu ^{[1
,2
]}

Wang, Zhaoxu ^{[1
,2
]}

Zheng, Baishu ^{[1
,2
]}

Liu, Yuan ^{[1
,2
]}

Ding, Xun Lei ^{[4
]}

机构：

[1] Hunan Univ Sci & Technol, Key Lab Theoret Organ Chem & Funct Mol, Minist Educ, Xiangtan 411201, Peoples R China

[2] Hunan Univ Sci & Technol, Sch Chem & Chem Engn, Lab Controllable Preparat & Funct Applicat Fine P, Xiangtan 411201, Peoples R China

[3] Beijing Kein Res Ctr Nat Sci, Beijing, Peoples R China

[4] North China Elect Power Univ, Sch Math & Phys, Inst Clusters & Low Dimens Nanomat, Beijing 102206, Peoples R China

来源：

MOLECULAR PHYSICS | 2020年 / 118卷 / 24期

基金：

中国国家自然科学基金;

关键词：

Cooperativity effects; regium-bonding interaction; pnicogen-bonding interaction; BOVINE SERUM-ALBUMIN; HYDROGEN-BONDS; INTERMOLECULAR INTERACTIONS; HALOGEN; COMPLEXES; CHALCOGEN; PI; TETREL; CL; INTERPLAY;

D O I：

10.1080/00268976.2020.1784478

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Cooperativity effects between a regium-bonding and a pnicogen-bonding interactions in a series of MF center dot center dot center dot PH3O center dot center dot center dot MF (M = Cu, Ag, Au) ternary complexes are investigated using theoretical calculations at the MP2/aug-cc-pVTZ(-PP) level. Except for the AuF center dot center dot center dot PH3O center dot center dot center dot AuF complex, a pnicogen bond and a regium bond can coexist in each ternary complex. The calculated cooperativity energies are all negative, which demonstrates a positive cooperativity between the pnicogen- and regium-bonding interaction. For each series of ternary complexes, the effect of a regium-bonding interaction on a pnicogen bond is more pronounced than that of a pnicogen bond on a regium bond. Quantum theory of atoms in molecules (QTAIM), electron density difference (EDD) and natural bond orbital (NBO) analyses are extremely useful to understand the mechanism of the cooperativity effects of pnicogen- and regium-bonding interactions. These calculations indicate enhanced charge density values, charge transfer values and second-order perturbation energies for both pnicogen- and regium-bonding interactions in the ternary complex as compared to the isolated binary systems. The cooperative mechanism of both interactions is mainly electrostatic.

引用

页数：11