Dynamical Structures of Glycol and Ethanedithiol Examined by Infrared Spectroscopy, Ab Initio Computation, and Molecular Dynamics Simulations
文献类型：期刊论文
| 作者 | Ma, Xiaoyan; Cai, Kaicong; Wang, Jianping |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000286797700049 |
| 出版者 | AMER CHEMICAL SOC |
| 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. |
入库方式： OAI收割
来源：化学研究所
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