Hydrogen bonding involved with superhalogen MX2NY: its influence on the structure and stability of the superhalogen

被引：3

作者：

Tian, Wenkai ^{[1
]}

Yang, Kang ^{[1
]}

Li, Qingzhong ^{[1
]}

Li, Wenzuo ^{[1
]}

Cheng, Jianbo ^{[1
]}

机构：

[1] Yantai Univ, Lab Theoret & Computat Chem, Sch Chem & Chem Engn, Yantai, Peoples R China

来源：

MOLECULAR PHYSICS | 2014年 / 112卷 / 15期

基金：

中国国家自然科学基金;

关键词：

superhalogen; cluster; hydrogen bond; theoretical calculations; SAPT; SUPERATOM; STABILIZATION; ANIONS; AROMATICITY; CLUSTERS; DENSITY; KIND; MP2; CL;

D O I：

10.1080/00268976.2013.875229

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：

The hydrogen-bonded complexes formed of superhalogen MX2NY (M = Li, Na; N = Be, Mg; X, Y = F, Cl, Br) and hydrogen fluoride have been investigated with quantum chemical calculations at the MP2/aug-cc-pVDZ and M06-2X/aug-cc-pVDZ levels of theory. It was shown that the M06-2X method presents similar results with the MP2 method. The strength of hydrogen bonding is related with the nature of metal and halogen atoms. The metal with greater electron-donating ability leads to a stronger hydrogen bond, whereas the halogen with bigger electron-withdrawing ability also results in the stronger hydrogen bond. The presence of hydrogen bond has a small effect on the structures of the superhalogen and contributes to the stability of the superhalogen.

引用

页码：1947 / 1953

页数：7

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