FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine

被引：97

作者：

Sundaraganesan, N. ^{[1
]}

Ayyappan, S.

Umamaheswari, H.

Joshua, B. Dominic

机构：

[1] Annamalai Univ, Dept Phys Engn, Annamalainagar 608002, Tamil Nadu, India

[2] Sri Inst Technol & Management Studies, Dept Sci & Humanities, Chittoor, Andhra Pradesh, India

[3] Sri Aravindar Arts & Sci Coll, Dept Phys, Akasampet 605111, Vanur, India

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2007年 / 66卷 / 01期

关键词：

FTIR spectrum; Ff-Raman spectrum; ab initio; density functional theory (DFF); 2,4-dinitrophenylhydrazine; vibrational anaylsis;

D O I：

10.1016/j.saa.2006.02.015

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：17 / 27

页数：11

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