The S•••N noncovalent interaction: Comparison with hydrogen and halogen bonds

被引：40
|
作者：
Adhikari, Upendra [1 ]
Scheiner, Steve [1 ]
机构：
[1] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 514卷 / 1-3期
关键词：
INTERMOLECULAR INTERACTIONS; MOLECULAR-INTERACTIONS; AB-INITIO; COMPLEXES; NH3;
D O I：
10.1016/j.cplett.2011.08.029
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：
When one of the H atoms of SH2 is replaced by a halogen X, the S engages in a strong S center dot center dot center dot N interaction with the N of NH3, wherein X lies directly opposite the N. The binding energy varies from 8 kcal/mol for X = F down to 5 kcal/mol for Br. This FS center dot center dot center dot N geometry represents the global minimum on the HSF/NH3 potential energy surface, more stable than minima containing either a SH center dot center dot center dot N or NH center dot center dot center dot F H-bond. It is equally stable with a SH center dot center dot center dot N structure for X = Cl, and slightly less stable than SH center dot center dot center dot N for X = Br. In all cases, the S center dot center dot center dot N minimum is more stable than geometries containing a halogen bond. (C) 2011 Elsevier B.V. All rights reserved.
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页码：36 / 39
页数：4
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