Computational and Vibrational Spectroscopy Study of 5-Nitro-6-Methyluracil by Density Functional Theory

被引：0
|
作者：
Ahmad, Shabbir [1 ]
Rasheed, Tabish [1 ]
Afzal, S. M. [1 ]
Rahimullah, K. [1 ]
机构：
[1] Aligarh Muslim Univ, Dept Phys, Aligarh 202002, Uttar Pradesh, India
来源：
PERSPECTIVES IN VIBRATIONAL SPECTROSCOPY | 2008年 / 1075卷
关键词：
FTIR; Raman; vibrational spectra; DFT;
D O I：
暂无
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
Vibrational spectra of 5-nitro-6-methyluracil have been investigated using quantum chemical density functional calculations, FT-IR (400-4000 cm(-1)) and Raman (50-4000 cm(-1)) spectra. Harmonic vibrational frequencies were calculated by DFT (B3LYP) method using the basis sets 6-31G and 6-311G and compared with the experimental ones. The vibrational band compositions of various modes are reported.
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页码：74 / 76
页数：3
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