Solvent effect on intramolecular hydrogen bonds in push-pull conjugated molecules
Solvent effect on intramolecular hydrogen bonds in push-pull conjugated molecules
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DOI：
10.1002/qua.10569
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发表时间：
2004-01-20
影响因子：
2.2
通讯作者：
Rivail, JL
中科院分区：
文献类型：
--
作者：
Bouchy, A;Rinaldi, D;Rivail, JL
通过 Becke 的三参数泛函和 Lee、Yang 和 Parr/6-311G(d,p) 计算的梯度校正泛函，研究了一系列导致共振辅助氢键的分子。采用自洽反应场模型模拟溶剂（四氯化碳）。分析了分子结构对分子内质子转移的影响。溶剂对氢键的几何形状以及这些键中涉及的基团的拉伸模式的频率的影响是显而易见的。发现振动频率和键长之间存在线性关系。 (C) 2003 年 Wiley 期刊公司。
A series of molecules leading to resonance-assisted hydrogen bonding has been investigated by means of Becke's three-parameter functional and the gradient-corrected functional of Lee, Yang, and Parr/6-311G(d,p) computations. The solvent (carbon tetrachloride) is simulated by the self-consistent reaction field model. The influence of the molecular structure on the intramolecular proton transfer is analyzed. The effect of the solvent on the geometry of the hydrogen bonds and on the frequency of the stretching modes of the groups involved in these bonds is noticeable. A linear relationship between the vibrational frequency and the bond length is found. (C) 2003 Wiley Periodicals, Inc.