DICP OpenIR
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
DOI10.1021/jp107752a
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
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
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
引用统计
被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142436
专题中国科学院大连化学物理研究所
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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Ma, Xiaoyan]的文章
[Cai, Kaicong]的文章
[Wang, Jianping]的文章
百度学术
百度学术中相似的文章
[Ma, Xiaoyan]的文章
[Cai, Kaicong]的文章
[Wang, Jianping]的文章
必应学术
必应学术中相似的文章
[Ma, Xiaoyan]的文章
[Cai, Kaicong]的文章
[Wang, Jianping]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。