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
收藏
页码：358 / 361
页数：4
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