Vibrational Spectra, Assignments and Ab initio/DFT Analysis for 2-Methyl-3-nitrophenyl isocyanate

被引：0

作者：

Prasannakumar, Sushanti ^{[1
]}

Yenagi, Jayashree ^{[2
]}

Tonannavar, J. ^{[2
]}

机构：

[1] Kittel Sci Coll, Dept Phys, Dharwad 580001, Karnataka, India

[2] Karnatak Univ, Dept Phys, Dharwad 580003, Karnataka, India

来源：

PERSPECTIVES IN VIBRATIONAL SPECTROSCOPY | 2008年 / 1075卷

关键词：

IR; Raman; ab initio; DFT; 2-Methyl-3-nitrophenyl isocyanate;

D O I：

暂无

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The FT-IR (4000-400cm(-1)) and Raman (3200-100cm(-1)) spectral measurements have been made for 2-Methyl-3-nitrophenyl isocyanate. Electronic energy, optimized geometry and harmonic vibrational spectra have been computed using ab initio and DFT methods, namely, at RHF/6-311G* and B3LYP/6-311G* levels of theory. The methyl, nitro and isocyanate vibrations observed in their characteristic regions, have been accurately computed by the B3LYP/6-311G* level. Computed low frequencies have been assigned to out-of-plane, wagging and torsional vibrations of these groups. A complete assignment of the observed as well as computed spectra has been proposed.

引用

页码：111 / +

页数：2

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