Vibrational analysis of 3-methylpyridine

被引：10

作者：

Kovács, A ^{[1
]}

机构：

[1] Tech Univ Budapest, Inst Gen & Analyt Chem, Hungarian Acad Sci, Res Grp Tech Analyt Chem, H-1521 Budapest, Hungary

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 482卷

关键词：

3-methylpyridine; vibrational analysis; scaled quantum mechanical method;

D O I：

10.1016/S0022-2860(98)00769-8

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 molecular vibrations of 3-methylpyridine were investigated by means of a scaled quantum mechanical (SQM) analysis. The initial harmonic force field was evaluated at the Becke3-Lee-Yang-Parr (B3-LYP) DFT level supplemented with a 31G* basis set and was scaled using scale factors recommended by Pulay et al. for this level. The analysis resulted in a weighted mean deviation of 6.9 cm(-1) between the experimental and SQM frequencies. Based on the present good quality SQM force field a reliable description of the fundamentals was provided and assignments of earlier less sophisticated investigations were revised. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：397 / 401

页数：5

共 16 条

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