Theoretical infrared spectrum and revised assignment for para-nitrophenol.: Density functional theory studies

被引:108
作者
Abkowicz-Bienko, AJ
Latajka, Z
Bienko, DC
Michalska, D
机构
[1] Wroclaw B Beirut Univ, Fac Chem, PL-50383 Wroclaw, Poland
[2] Wroclaw Univ Technol, Inst Inorgan Chem, PL-50370 Wroclaw, Poland
关键词
DFT; ab initio; hydrogen bond; nitrophenol; vibrational frequencies; IR spectrum;
D O I
10.1016/S0301-0104(99)00296-7
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 harmonic vibrational frequencies and infrared intensities of p-nitrophenol as well as geometries of ortho- and para-nitrophenol, are calculated with density functional theory (DFT), using BLYP functional and 6-31G(d,p) basis set. The calculated (unscaled) spectra are in very good agreement with the gas phase and solid IR spectra of p-nitrophenol. A detailed interpretation of the infrared spectra of p-nitrophenol is reported on the basis of the calculated potential energy distribution (PED). Several reassignments have been made. (C) 1999 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码:123 / 129
页数:7
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