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.
引用
收藏
页码：74 / 76
页数：3
相关论文
共 50 条
  • [31] Thermochemical study of 5-methyluracil, 6-methyluracil, and 5-nitrouracil
    Ribeiro da Silva, Manuel A. V.
    Amaral, Luisa M. P. F.
    Szterner, Piotr
    JOURNAL OF CHEMICAL THERMODYNAMICS, 2011, 43 (12): : 1924 - 1927
  • [32] Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro- m-xylene by ab initio and density functional theory
    Arjunan, V.
    Balamourougane, P. S.
    Saravanan, I.
    Mohan, S.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 74 (03) : 798 - 807
  • [33] Conformational Analysis in Solution of a Chiral BisoxazolineMolecule: Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Study
    Aamouche, A.
    Stephens, P. J.
    INTERNATIONAL JOURNAL OF SPECTROSCOPY, 2011,
  • [34] Vibrational spectroscopy investigation using ab initio and density functional theory on flucytosine
    Seshadri, S.
    Gunasekaran, S.
    Muthu, S.
    Kumaresan, S.
    Arunbalaji, R.
    JOURNAL OF RAMAN SPECTROSCOPY, 2007, 38 (11) : 1523 - 1531
  • [35] Vibrational spectroscopy: Can density functional theory cope with highly electronegative atoms?
    Petkovic, Milena
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2010, 77 (05) : 942 - 947
  • [36] Integrating Density Functional Theory Calculations with Vibrational and Nuclear Magnetic Resonance Spectroscopy
    Kubicki J.D.
    Yang H.
    Kim S.H.
    ACS Symposium Series, 2019, 1338 : 89 - 102
  • [37] The vibrational spectra of trehalose and glucose: Terahertz spectroscopy and density functional theory calculations
    Takahashi, M
    Kawazoe, Y
    Ishikawa, Y
    Ito, H
    IRMMW-THz2005: The Joint 30th International Conference on Infrared and Millimeter Waves and 13th International Conference on Terahertz Electronics, Vols 1 and 2, 2005, : 219 - 220
  • [38] The Vibrational Spectra of Bactericide molecules: Terahertz Spectroscopy and Density Functional Theory Calculations
    Wang, Xiaowei
    Wang, Qiang
    3RD INTERNATIONAL PHOTONICS AND OPTOELECTRONICS MEETINGS (POEM 2010), 2011, 276
  • [39] Vibrational spectra of pyrazinamide and isoniazid studied by terahertz spectroscopy and density functional theory
    Liang, Jie
    Zhang, Xiaoxuan
    Wang, Nan
    Chang, Tianying
    Cui, Hong-Liang
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2020, 228
  • [40] Study on Vibrational Spectra of Cypermethrin Based on Density Functional Theory
    Liang Xiao-rui
    Cong Jing-xian
    Li Yin
    Liu Jie
    Jin Liang-jie
    Sun Xiao-wei
    Li Xiao-dong
    SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43 (05) : 1381 - 1386
12345