A DFT analysis of the vibrational spectra of nitrobenzene

被引：115
|
作者：
Clarkson, J [1 ]
Smith, WE [1 ]
机构：
[1] Univ Strathclyde, Dept Pure & Appl Chem, Glasgow G1 1XL, Lanark, Scotland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 655卷 / 03期
关键词：
density functional theory; isotopomers; vibrational analysis;
D O I：
10.1016/S0022-2860(03)00316-8
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：
Raman and FTIR, spectra of nitrobenzene, nb, and its isotopomers, nb-N-15, nb-C-13(6) and nb-d(5), were obtained and the fundamental vibrational modes assigned with the aid of a B3LYP/6-311 + G** calculation, without the need for scaling of the force constants. The changes in vibrational coupling between the nitro and benzene groups upon certain isotopic substitutions are well modelled by the calculation, which is able to reproduce the isotopic shifts in frequencies for the nitro vibrations, as well as changes in IR intensities. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：413 / 422
页数：10
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