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学科主题: 物理化学
题名: Hydrogen bonding in homochiral dimers of hydroxyesters studied by Raman optical activity spectroscopy
作者: Qiu, Shi1, 2;  Li, Guanna1, 2;  Wang, Peng1, 2;  Jia, Guoqing1;  Feng, Zhaochi1;  Li, Can1
通讯作者: 冯兆池 ;  李灿
关键词: Raman optical activity ;  lactate ;  hydrogen bonding ;  homochiral dimers
刊名: JOURNAL OF RAMAN SPECTROSCOPY
发表日期: 2012-04-01
DOI: 10.1002/jrs.3056
卷: 43, 期:4, 页:503-513
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 503
产权排名: 1,1
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: Spectroscopic analysis of homochiral dimerization is important for the understanding of the homochirality of life and enantioselective catalysis. In this paper, (S)-methyl lactate and related molecules were studied to provide detailed structural information on hydrogen bonding in homochiral dimers of chiral a-hydroxyesters through the experimental and theoretical study of Raman optical activity. Different homochiral dimers can be distinguished by comparing their simulated Raman optical activity spectra with the experimental results. Hydrogen bonding motions are decoded with the aid of vibrational motion analysis, which are apparently involved in vibrational motions below 800?cm1. A common feature related to the chain-bending mode also indicates the absolute configuration of methyl lactate and related molecules. The differing behavior of electric dipoleelectric quadrupole invariants (beta(A)2) compared with the electric dipolemagnetic dipole invariant (beta(G')2), suggests that the intermolecular hydrogen bonding motion behaves differently from the intramolecular one in the asymmetric molecular electric and magnetic fields. These results may help understand hydrogen-bonded self-recognition and other dynamical features in chiral recognition. Copyright (c) 2011 John Wiley & Sons, Ltd.
关键词[WOS]: VIBRATIONAL CIRCULAR-DICHROISM ;  CORRELATED MOLECULAR CALCULATIONS ;  GAUSSIAN-BASIS SETS ;  METHYL LACTATE ;  CHIRAL RECOGNITION ;  GLOBULAR-PROTEINS ;  GREEN SOLVENT ;  ETHYL LACTATE ;  LACTIC-ACID ;  GAS-PHASE
语种: 英语
WOS记录号: WOS:000302952800007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118082
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, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Qiu, Shi,Li, Guanna,Wang, Peng,et al. Hydrogen bonding in homochiral dimers of hydroxyesters studied by Raman optical activity spectroscopy[J]. JOURNAL OF RAMAN SPECTROSCOPY,2012,43(4):503-513.
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