Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations

doi:10.1021/jp107752a

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	Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations
	Ma, Xiaoyan; Cai, Kaicong; Wang, Jianping
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2011-02-10
卷号	115 期号:5 页码:1175-1187
ISSN号	1520-6106
DOI	10.1021/jp107752a
英文摘要	Infrared (IR) experiment, ab initio computations, and molecular dynamics (MD) simulations were used to examine the dynamical structures of ethylene glycol (EG) and 1,2-ethanedithiol (EDT) in carbon tetrachloride and deuterated chloroform. Using the O-H and S-H stretching modes as structural probes, EG and EDT were found to exhibit different conformational preferences, even though they share similar molecular formula. Results sultest that the gauche conformation of EG presents and is stabilized by the intramolectilar hydrogen bond (LHB), while both the trans and gauche EDT are possible in the two solvents. Exchangeable LHB donor and acceptor pairs were predicted in the case of EG. Anharmonic vibrational frequencies, anharmonicities, and couplings of the O-H and S-H stretching modes were predicted and found to be structurally dependent Linear IR and two-dimensional IR spectra containing these structural signatures were simulated and discussed. These results demonstrate that a combination of the methods used here is very useful in revealing structural dynamics of small molecules in condensed phases.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000286797700049
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/72205]
专题	中国科学院化学研究所
通讯作者	Wang, Jianping
作者单位	Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Ma, Xiaoyan,Cai, Kaicong,Wang, Jianping. Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2011,115(5):1175-1187.
APA	Ma, Xiaoyan,Cai, Kaicong,&Wang, Jianping.(2011).Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations.JOURNAL OF PHYSICAL CHEMISTRY B,115(5),1175-1187.
MLA	Ma, Xiaoyan,et al."Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations".JOURNAL OF PHYSICAL CHEMISTRY B 115.5(2011):1175-1187.