Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cyto sines based on density functional theory calculations

Krishnakumar V; Balachandran V

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Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cyto sines based on density functional theory calculations

机译：基于密度泛函理论计算的5-氟，5-氯和5-溴细胞窦的振动光谱分析

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The geometry, frequency and intensity of the vibrational bands 5-fluoro, 5-chloro and 5-bromo-cytosines (5-FC, 5-CIC and 5-BrC) were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Yang-Parr (B3LYP) functional and 6-31G* basis set. The effects of fluorine, chlorine and bromine substituents on the vibrational frequencies of cytosines have been investigated. The assignments have been proposed with the aid of the results of normal coordinate analysis. The observed and the calculated spectra are found to be in good agreement. (C) 2004 Elsevier B.V. All rights reserved.

机译：利用Becke3-通过密度泛函理论（DFT）计算获得了5-氟，5-氯和5-溴胞嘧啶（5-FC，5-CIC和5-BrC）振动带的几何形状，频率和强度。 Lee-Yang-Parr（B3LYP）功能和6-31G *基础套件。已经研究了氟，氯和溴取代基对胞嘧啶振动频率的影响。已经借助法线坐标分析的结果来建议分配。发现观察到的光谱和计算出的光谱非常吻合。（C）2004 Elsevier B.V.保留所有权利。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2005年第5期|共6页
作者
Krishnakumar V; Balachandran V;
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正文语种 eng
中图分类分析化学;
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DFT calculations; vibrational spectra; 5-fluoro; 5-chloro and 5-bromo-cytosines; FORCE-FIELDS; MOLECULAR GEOMETRIES; CYTOSINE TAUTOMERS; INFRARED-SPECTRA;

机译：DFT计算;振动光谱;5-氟;5-氯和5-溴胞嘧啶;力场;分子几何;胞嘧啶分子;红外光谱;

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1. Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cyto sines based on density functional theory calculations [J] . Krishnakumar V, Balachandran V Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy . 2005,第5期

机译：基于密度泛函理论计算的5-氟，5-氯和5-溴细胞窦的振动光谱分析
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Analysis of vibrational spectra of 5-fluoro, 5-chloro and 5-bromo-cyto sines based on density functional theory calculations

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