Hydrogen-bonding interactions between 1-methylindole and alcohols

被引：9
|
作者：
Muñoz, MA [1 ]
Galán, M [1 ]
Carmona, C [1 ]
Balón, M [1 ]
机构：
[1] Univ Seville, Fac Farm, Dept Quim Fis, E-41012 Seville, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 401卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2004.10.156
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：
A theoretical and experimental FTIR study has been undertaken to analyse the pi-hydrogen-bonding interactions between 1-methylindole (1MI), and the alcohols trifluoroethanol, and hexafluoroisopropanol. Experimental IR measurements performed on the OH stretching band of the alcohols, in hexane as solvent, showed that, after the addition of 1MI, a composite associated red-shifted band is formed. Ab initio calculations (DFT/B3LYP) performed with different starting geometries and stoichiometries led us to propose the initial formation of 1:1 T-shape OH-pi hydrogen-bonded complexes which, furtherly, are stabilised by hydrogen-bonding interaction with a second alcohol molecule, giving ternary 1:2 complexes. (C) 2004 Elsevier B.V. All rights reserved.
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页码：109 / 114
页数：6
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