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题名: Differentiating Subtle Variation of Weak Intramolecular Hydrogen Bond in Vicinal Diols by Linear Infrared Spectroscopy
作者: Ma, Xiaoyan1;  Wang, Jianping1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2009-05-28
DOI: 10.1021/jp9016085
卷: 113, 期:21, 页:6070-6076
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Linear IR spectra show "free" and intramolecular hydrogen-bonded (IHB) -OH groups in vicinal diols as two separate O-H stretching absorption bands. Here we present a case study of four linear vicinal diols with different alkyl groups: 1,2-ethylene glycol, 1,2-propanediol, 2,3-butanediol, and 1,2-butanediol. By carefully removing contributions from anharmonic vibrational coupling and local structural effect, "pure" IHB-resulted frequency separation and peak enhancement are obtained and found to exhibit a linear relationship between them. The results suggest that the IHB formation energy in the diols is structurally dependent, and 1,2-propanediol has the smallest vibrational contribution to the IHB energy among the four diols examined.
关键词[WOS]: DFT CALCULATIONS ;  VIBRATIONAL DYNAMICS ;  SYSTEMS ;  PHASE ;  1,2-ETHANEDIOL ;  FREQUENCIES ;  ENTHALPIES ;  SHIFTS ;  MODES ;  GAS
语种: 英语
WOS记录号: WOS:000266296500006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141426
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Ma, Xiaoyan,Wang, Jianping. Differentiating Subtle Variation of Weak Intramolecular Hydrogen Bond in Vicinal Diols by Linear Infrared Spectroscopy[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(21):6070-6076.
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