Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond

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	Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond
	Wang, LL ; Gao, J ; Bi, FZ ; Song, B ; Liu, CB
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2014
卷号	118 期号:39 页码:9140—9147
关键词	DER-WAALS MOLECULES DNA-BASE PAIRS FORCE-FIELD ELECTRON-DONORS PNICOGEN BONDS COMPLEXES COMPETITION CHEMISTRY CHALCOGEN POLARIZATION
ISSN号	1089-5639
通讯作者	gaojun@sdu.edu.cn
英文摘要	As noncovalent intermolecular interactions, hydrogen bond (HB) and halogen bond (XB) are attracting increasing attention. In this work, the potential energy surfaces (PESs) of hydrogen and halogen bonds are compared. Twelve halogen-bonded and three hydrogen-bonded models are scanned for analysis using the MP2 level of theory. This work indicates that potential energy surfaces of both HB and XB have angular distortion. The potential well of XB is narrower than that of HB. With the elongation of the bond length, the potential energy surfaces get flatter. The best fitting functions for angular distortion and the flattening character of angular terms are also combined into a modified Buckingham potential. The testing results show that the essential features of the PES, including angular distortion and flattening character, have been reproduced. These results provide a better understanding of halogen and hydrogen bonds and the optimization of halogen bond force fields.
收录类别	SCI
语种	英语
WOS记录号	WOS:000342651200029
公开日期	2015-03-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/14521]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Wang, LL,Gao, J,Bi, FZ,et al. Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(39):9140—9147.
APA	Wang, LL,Gao, J,Bi, FZ,Song, B,&Liu, CB.(2014).Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond.JOURNAL OF PHYSICAL CHEMISTRY A,118(39),9140—9147.
MLA	Wang, LL,et al."Toward the Development of the Potential with Angular Distortion for Halogen Bond: A Comparison of Potential Energy Surfaces between Halogen Bond and Hydrogen Bond".JOURNAL OF PHYSICAL CHEMISTRY A 118.39(2014):9140—9147.