Infrared spectra of Dewar 4-picoline in low-temperature argon matrices and vibrational analysis by DFT calculation

被引：31

作者：

Kudoh, S ^{[1
]}

Takayanagi, M ^{[1
]}

Nakata, M ^{[1
]}

机构：

[1] Tokyo Univ Agr & Technol, Grad Sch BASE, Koganei, Tokyo 1848588, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 322卷 / 05期

关键词：

D O I：

10.1016/S0009-2614(00)00431-0

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：

Dewar 4-picoline produced by UV irradiation on 4-picoline in a low-temperature argon matrix was monitored by FT-IR spectroscopy. The observed infrared bands were assigned to an isomer which has a C-C bridging bond with the aid of DFT (density functional theory) calculation, where the 6-31 + + G** basis set was used to optimize the geometrical structure. No other isomer bands were observed. A. systematic comparison of the scaling factors derived from the observed and calculated wavenumbers for pyridine, 2-picoline, 4-picoline and their corresponding Dewar isomers indicates a Linear relationship between the scaling factors and the Vibrational wavenumbers. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：363 / 370

页数：8

共 22 条

[1] Vibrational spectra of methylpyridines [J].