Structure and Character of the Dirner Between CH3OS and HOCl

Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11(1)): 92.

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Structure and Character of the Dirner Between CH₃OS and HOCl

LI Zhi-Feng^1*, WANG Xiao-Yan², TANG Hui-An¹, ZHU Yuan-Cheng¹, LI Hong-Yu¹

1. College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China;
2. Faculty of Chemistry, Northeast Normal University, Changchun 130024, China

Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
Contact: LI Zhi-Feng. E-mail: zflitsnu@163.com
Supported by:
天水师范“青蓝”人才项目资助.

Abstract

Abstract: B3LYP/6-311++G** calculation is used to optimiz the structure of the complexes between CH₃OS and HOCl. The frequency analysis shows that there are nine stable complexes between the CH₃OS and HOCl (seven hydrogen bond complexes and two chlorine bond complexes). The interaction energies of complexes obtained by using MP2/6-311++G** method with BSSE corrected. Furthermore, the NBO and AIM analysis were applied to investigate the microcosmic mechanism and nature of the system.

Key words: CH3OS, HOCl, Hydrogen bond, Chlorine bond, NBO, AIM

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LI Zhi-Feng*, WANG Xiao-Yan, TANG Hui-An, ZHU Yuan-Cheng, LI Hong-Yu. Structure and Character of the Dirner Between CH₃OS and HOCl[J]. Chem. J. Chinese Universities, 2009, 30(11(1)): 92.

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Structure and Character of the Dirner Between CH₃OS and HOCl

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