Structure and vibrational analysis of 1-hydroxy naphthalene based on density functional theory calculations

被引：8

作者：

Krishnakumar, V. ^{[1
]}

Mathammal, R. ^{[2
]}

机构：

[1] Periyar Univ, Dept Phys, Salem 636011, India

[2] Sri Sarada Coll Women Autonomous, Dept Phys, Salem 636016, India

来源：

JOURNAL OF RAMAN SPECTROSCOPY | 2009年 / 40卷 / 11期

关键词：

1-hydroxy naphthalene; density functional theory; FTIR spectra; FT-Raman spectra; vibrational spectra; MOLECULAR-FORCE FIELDS; AB-INITIO; SPECTRA; URINE; DERIVATIVES; CONSTANTS; MOLVIB; RAMAN;

D O I：

10.1002/jrs.2305

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The solid phase mid-FTIR and FT-Raman spectra of 1-hydroxy naphthalene (HNP) were recorded in the regions 4000-400 and 4000-50 cm, respectively. The spectra were interpreted with the help of normal coordinate analysis following full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G** method and basis set combination. The results of the calculations were applied to simulate infrared and Raman spectra of the title compound which showed excellent agreement with the observed spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.

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收藏

页码：1599 / 1604

页数：6

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