CALCULATION AND ANALYSIS OF THE STRUCTURE AND VIBRATIONAL SPECTRA OF URACIL TAUTOMERS

Ten GN; Nechaev VV; Shcherbakov RS; Baranov VI

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CALCULATION AND ANALYSIS OF THE STRUCTURE AND VIBRATIONAL SPECTRA OF URACIL TAUTOMERS

机译：尿囊的结构和振动谱的计算与分析

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The structure and vibrational spectra of twelve tautomers are calculated in the B3LYP/6-311+G(d,p) approximation and analyzed. Spectral manifestations of isomeric uracil transformations into one out of the twelve tautomeric forms and cis-trans-isomeric transformations of the tautomers themselves are considered. All tautomeric transformations are shown to be characterized by the presence of at least one vibration, whose frequency is different by similar to 100-200 cm(-1) from a similar vibrational frequency of the precursor and also by a pronounced change in the intensity of bending vibrations of OH hydroxyl groups and stretching vibrations of CO bonds.

机译：以B3LYP / 6-311 + G（d，p）近似计算并分析了十二种互变异构体的结构和振动光谱。考虑了十二种互变异构形式中尿嘧啶转化为一种的光谱表现形式以及互变异构体本身的顺反异构体转化。显示所有互变异构转变的特征是存在至少一种振动，其频率与前体的相似振动频率相差约100-200 cm（-1），并且强度显着变化。 OH羟基弯曲振动和CO键拉伸振动。

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《Journal of structural chemistry》 |2010年第1期|共8页
作者
Ten GN; Nechaev VV; Shcherbakov RS; Baranov VI;
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正文语种 eng
中图分类结构化学;
关键词
uracil; tautomers; vibrational spectra; cis-trans isomerism;

机译：尿嘧啶;互变异构体;振动光谱;顺反异构;

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1. CALCULATION AND ANALYSIS OF THE STRUCTURE AND VIBRATIONAL SPECTRA OF URACIL TAUTOMERS [J] . Ten GN, Nechaev VV, Shcherbakov RS, Journal of structural chemistry . 2010,第1期

机译：尿囊的结构和振动谱的计算与分析
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CALCULATION AND ANALYSIS OF THE STRUCTURE AND VIBRATIONAL SPECTRA OF URACIL TAUTOMERS

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