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

页码：74 / 76

页数：3

共 50 条

[1] The Benzoylation of 6-Methyluracil and 5-Nitro-6-methyluracil
Zhi Li ZHANG
Chinese Chemical Letters, 2005, (03) : 287 - 289
[2] The benzoylation of 6-methyluracil and 5-nitro-6-methyluracil
Zhang, ZL
Han, P
Ma, XY
Liu, J
Wang, XW
Liu, JY
CHINESE CHEMICAL LETTERS, 2005, 16 (03) : 287 - 289
[3] Molecular structure and vibrational analysis of 5-nitro-6-methyluracil molecule based on monomer, dimer and trimer calculations
Alam, M. J.
Bhat, S. A.
Ahmad, S.
INDIAN JOURNAL OF PHYSICS, 2016, 90 (05) : 503 - 518
[4] Molecular structure and vibrational analysis of 5-nitro-6-methyluracil molecule based on monomer, dimer and trimer calculations
M. J. Alam
S. A. Bhat
S. Ahmad
Indian Journal of Physics, 2016, 90 : 503 - 518
[5] ELECTRON SPIN RESONANCE OF A GAMMA-IRRADIATED SINGLE CRYSTAL OF 5-NITRO-6-METHYLURACIL
SNIPES, W
BENSON, B
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (10): : 4666 - &
[6] NITRO-CENTERED FREE RADICALS IN GAMMA-IRRADIATED 5-NITRO-6-METHYLURACIL AT 77 DEGREES K
BENSON, B
LORENZ, P
RADIATION RESEARCH, 1974, 60 (03) : 405 - 408
[7] Chlorination of 5-nitro-6-methyluracil and its N(1),N(3)-dimethyl analogue with molecular chlorine
Chernikova, Irma B.
Khursan, Sergey L.
Yunusov, Marat S.
Yumagulov, Rustam A.
MENDELEEV COMMUNICATIONS, 2015, 25 (03) : 221 - 223
[8] Vibrational spectroscopy and density functional theory study of ninhydrin
Li, Ran
Sui, Huimin
Liu, Peipie
Chen, Lei
Cheng, Jianbo
Zhao, Bing
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 136 : 1642 - 1648
[9] FREE-RADICALS IN PYRIMIDINES - ESR-STUDY OF ELECTRON-IRRADIATED SINGLE-CRYSTALS OF 5-NITRO-6-METHYLURACIL
SAGSTUEN, E
PHYSICA NORVEGICA, 1972, 6 (3-4): : 206 - 207
[10] NEW PATTERN OF HYDROGEN-BONDING BETWEEN PERPENDICULAR BASES IN CRYSTAL-STRUCTURE OF 5-NITRO-6-METHYLURACIL
PARTHASARATHY, R
SRIKRISHNAN, T
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1977, 33 (JUN15): : 1749 - 1753

← 1 2 3 4 5 →