Competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX (X = Cl and Br) complexes

被引：72
作者：
Li, Qing-Zhong [1 ]
Li, Ran [1 ]
Guo, Ping [1 ]
Li, Hui [1 ]
Li, Wen-Zuo [1 ]
Cheng, Jian-Bo [1 ]
机构：
[1] Yantai Univ, Sch Chem & Chem Engn, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 980卷
基金：
中国国家自然科学基金;
关键词：
Chalcogen bond; Halogen bond; Hydrogen bond; Competition; Hypohalous acids; POTENTIALS; CHLORINE; SPECTRA; NITRATE; HF;
D O I：
10.1016/j.comptc.2011.11.019
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 competition of chalcogen bond, halogen bond, and hydrogen bond in SCS-HOX and SeCSe-HOX (X = Cl and Br) complexes have been investigated with quantum chemical calculations at the MP2/aug-cc-pVTZ level. The complexes have been studied with the geometrical, spectroscopic, and energetic parameters. The interaction strength is comparable for the hydrogen bond and halogen bond, which are a littler stronger than the chalcogen bond. The interaction strength depends on the nature of hypohalous acids and chalcogen atom. The nature and properties of three types of interactions have been analyzed with natural bond orbital, atoms in molecules, electrostatic potentials, and energy decomposition. The dispersion interaction plays a dominant role in three types of interactions. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：56 / 61
页数：6
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