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题名: Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations
作者: Ma, Xiaoyan1;  Cai, Kaicong1;  Wang, Jianping1
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2011-02-10
DOI: 10.1021/jp107752a
卷: 115, 期:5, 页:1175-1187
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: 2-DIMENSIONAL NMR-SPECTROSCOPY ;  INTRAMOLECULAR HYDROGEN-BOND ;  RARE-GAS MATRICES ;  AMIDE-I MODES ;  ETHYLENE-GLYCOL ;  ROTATIONAL-ISOMERISM ;  FORCE-FIELD ;  VIBRATIONAL SPECTROSCOPY ;  CONFORMATIONAL-ANALYSIS ;  BETA POLYPEPTIDES
语种: 英语
WOS记录号: WOS:000286797700049
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142436
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
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.
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