Conformations of 2-phenylethanol and its singly hydrated complexes: UV-UV and IR-UV ion-dip spectroscopy

被引：69

作者：

Mons, M

Robertson, EG

Snoek, LC

Simons, JP

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

[2] CEN Saclay, Serv Photons Atomes & Mol, Commissariat Energie Atom, F-91191 Gif Sur Yvette, France

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 310卷 / 5-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(99)00814-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structures of 2-phenylethanol and its 1:1 water complexes have been investigated by UV-UV holeburning and IR-UV ion-dip spectroscopy, coupled with ab initio computation. The most populated molecular conformer is stabilized by an intramolecular pi-type H-bond and its rotational band contours suggest the incidence of vibronic coupling involving motion of the side chain. Its 1:1 water complexes are associated with two distinct structures - water binds either as a proton donor or an acceptor. In the latter, the intramolecular H-bond is disrupted and the water molecule inserts between the OH and the aromatic ring. A second, extended anti conformer can also be detected. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：423 / 432

页数：10

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