Generation and IR spectra of ionic and molecular complexes of aluminum chloride with tert- and sec-butyl chlorides

被引：0
作者：
M. I. Shilina
R. V. Bakharev
A. V. Petukhova
V. V. Smirnov
机构：
[1] M. V. Lomonosov Moscow State University,Department of Chemistry
来源：
Russian Chemical Bulletin | 2005年 / 54卷
关键词：
infrared spectroscopy; carbocation; molecular complex; aluminum chloride; butyl chloride; low temperature; quantum-chemical calculations; density functional theory;
D O I：
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学科分类号：
摘要：
Sec-butyl and tert-butyl cations were first stabilized upon cocondensation of aluminum chloride and haloalkanes (2-chlorobutane and 2-chloro-2-methylpropane, respectively) and their IR spectra and thermal stability investigated. Aluminum chloride anions participating in stabilization of carbenium ions were revealed. Ionic complexes and both 1:1 and 2:1 molecular complexes of reagents were detected and their IR spectra studied. Quantum-chemical calculations at the PBE level of density functional theory with inclusion of electron correlation were employed to optimize the geometric parameters and to determine the vibrational frequencies of aluminum chloride, butyl chlorides, and their complexes of various compositions. The structures of the associates observed were determined on the basis of comparison of the experimental and calculated vibrational spectra.
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页码：149 / 158
页数：9
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