Cooperative and Diminutive Effects of Pnicogen Bonds and Cation-π Interactions

被引：40
作者：
Li, Qingzhong [1 ,2 ]
Zhuo, Hongying [1 ,2 ]
Yang, Xin [1 ,2 ]
Cheng, Jianbo [1 ,2 ]
Li, Wenzuo [1 ,2 ]
Loffredo, Robert E. [3 ]
机构：
[1] Yantai Univ, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China
[2] Yantai Univ, Sch Chem & Chem Engn, Yantai 264005, Peoples R China
[3] Truett McConnell Coll, Dept Chem, Cleveland, GA 30528 USA
来源：
CHEMPHYSCHEM | 2014年 / 15卷 / 03期
基金：
中国国家自然科学基金;
关键词：
ab initio calculations; cations; cooperative effects; noncovalent interactions; pnicogen bonds; CENTER-DOT-N; HYDROGEN-BONDS; ANION-PI; HALOGEN BONDS; AB-INITIO; CH3; CN; CL; DIHYDROGEN; COMPLEXES;
D O I：
10.1002/cphc.201300965
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 interplay between pnicogen bonds and cation- interactions has been investigated at the MP2/aug-cc-pVDZ level. Interesting cooperative and diminutive effects are observed when pnicogen bonds and cation- interactions coexist in the same complex. These effects have been analyzed in terms of the structural, energetic, and charge-transfer properties of the complexes. The variations in electron density at critical points of the intermolecular bond have been used to analyze bond strengthening or weakening. The nature of the interactions and the mechanisms of cooperative and diminutive effects have been studied by means of symmetry-adapted perturbation theory and molecular electrostatic potentials.
引用
收藏
页码：500 / 506
页数：7
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