Ab initio analysis of the vibrational spectra of conformers of some branched alkanes

被引：22

作者：

Mirkin, NG

Krimm, S ^{[1
]}

机构：

[1] Univ Michigan, Div Biophys Res, Ann Arbor, MI 48109 USA

[2] Univ Michigan, Dept Phys, Ann Arbor, MI 48109 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2000年 / 550卷

基金：

美国国家科学基金会;

关键词：

ab initio analysis; vibrational spectra; branched alkanes;

D O I：

10.1016/S0022-2860(00)00513-5

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 scaled ab initio HF/6-31G force field has been optimized that provides an accurate description of normal mode frequencies and eigenvectors of branched alkanes. This force field reproduces 159 observed non-CH stretch bands of 10 conformers of 2-methylpropane, 2,2-dimethylpropane, 2-methylbutane, 2,2-dimethylbutane, and 3-methylpentane with an rms deviation of 6.1 cm(-1). A number of modes have been reassigned based on this vibrational analysis. The force field serves as the basis for the development of a spectroscopically accurate molecular mechanics energy function for saturated hydrocarbon chains. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：67 / 91

页数：25

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