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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2011-02-10
DOI10.1021/jp107752a
Volume115Issue:5Pages:1175-1187
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS Keyword2-DIMENSIONAL NMR-SPECTROSCOPY ; INTRAMOLECULAR HYDROGEN-BOND ; RARE-GAS MATRICES ; AMIDE-I MODES ; ETHYLENE-GLYCOL ; ROTATIONAL-ISOMERISM ; FORCE-FIELD ; VIBRATIONAL SPECTROSCOPY ; CONFORMATIONAL-ANALYSIS ; BETA POLYPEPTIDES
AbstractInfrared (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.
Language英语
WOS IDWOS:000286797700049
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142436
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
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.
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