Towards the understanding of the spectroscopic behaviour of the C-H oscillator in C-H•••O hydrogen bonds:: the effect of solvent polarity

被引：30

作者：

Ribeiro-Claro, PJA ^{[1
]}

Vaz, PD ^{[1
]}

机构：

[1] Univ Aveiro, Dept Quim, CICECO, P-3810193 Aveiro, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 390卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.04.041

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 effect of solvent polarity versus specific C-(HO)-O-... contacts on the vibrational vC-H mode is studied using CHCl3 as a model system. Ab initio SCI-PCM calculations show that the overall shift of the vC-H band, sometimes ascribed to the C-(HO)-O-... hydrogen bonding, can in fact be explained by the electrostatic interaction with a dielectric environment. The presence of a new X-H band assigned to the C-(HO)-O-... bonded forms - remains as the most reliable evidence of C-(HO)-O-... hydrogen bonding. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：358 / 361

页数：4

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