An ab initio post-Hartree-Fock study of vibrational infrared spectra of 5-azacytosine and cytosine

被引：0

作者：

Podolyan, Y

Rubin, YV

Leszczynski, J ^{[1
]}

机构：

[1] Jackson State Univ, Dept Chem, Computat Ctr Mol Struct & Interact, Jackson, MS 39217 USA

[2] Natl Acad Sci, B Verkin Inst Low Temp Phys & Engn, UA-310164 Kharkov, Ukraine

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2001年 / 83卷 / 3-4期

关键词：

5-azacytosine; cytosine; IR spectra; harmonic frequencies; nucleic acid bases;

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Post-Hartree-Fock ab initio studies were performed to predict the infrared (IR) vibrational spectra of the two most stable tautomers of 5-azacytosine and cytosine. All geometries were optimized without symmetry restrictions by the gradient procedure at the MP2 level of theory using the standard 6-31G(d,p) basis set. IR spectra have been calculated at the MP2/6-31G(d,p) approximation. We found similar patterns in the sequence of the modes of the harmonic frequencies for both cytosine and 5-azacytosine in the 3400-900 cm(-1) region and distinctive differences in the high-frequency region. (C) 2001 John Wiley & Sons, Inc.

引用

页码：203 / 212

页数：10

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