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

来源：

CHEMICAL PHYSICS | 1999年 / 250卷 / 02期

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

页码：123 / 129

页数：7