A theoretical study on the vibrational spectra and thermodynamic properties for the nitro derivatives of phenols

被引：23
|
作者：
Wang, Gui-xiang [1 ]
Gong, Xue-dong [1 ]
Liu, Yan [1 ]
Xiao, He-ming [1 ]
机构：
[1] Nanjing Univ Sci & Technol, Dept Chem, Computat Inst Mol & Mat, Nanjing 210094, Peoples R China
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2009年 / 74卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Nitro derivative of phenols; Density functional theory; IR spectra; Thermodynamic property; DENSITY-FUNCTIONAL THEORY; FT-RAMAN; PYROLYSIS; IR;
D O I：
10.1016/j.saa.2009.07.013
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
The nitro derivatives of phenols are optimized to obtain their molecular geometries and electronic structures at the DFT-B3LYP/6-31G* level. Their IR spectra are obtained and assigned by vibrational analysis and are reliable compared with the experimental results. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties are evaluated, which are linearly related with the number of nitro and hydroxy groups as well as the temperature, obviously showing good group additivity. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：569 / 574
页数：6
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