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首页> 外文期刊>Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena >A THEORETICAL AND EXPERIMENTAL INVESTIGATION OF THE ELECTRONIC SPECTRA AND TAUTOMERIZATION OF NUCLEOBASES
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A THEORETICAL AND EXPERIMENTAL INVESTIGATION OF THE ELECTRONIC SPECTRA AND TAUTOMERIZATION OF NUCLEOBASES

机译:核电子谱的理论和实验研究及原子计量的表征。

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摘要

The electronic structures of all possible tautomers of uracil, thymine, cytosine, adenine and guanine have been carefully examined within the MNDO-MO frame-work. Equilibrium geometries are determined and the relative stabilities are discussed. Allowance for solvent effect on the stabilities is made by assuming a tetrahedral solvent cage with the DNA base occupying its centre. The electronic absorption spectra of the studied DNA bases, in solvents of different polarities are recorded and discussed. Assignments of the observed bands are facilitated using MNDO-CI computations. It is suggested that in solution the DNA bases are in some statistical mixtures of the most stable tautomers, and the Watson-Crick (WC) structure cannot account for the observed spectra alone. [References: 34]
机译:在MNDO-MO框架内,已仔细检查了尿嘧啶,胸腺嘧啶,胞嘧啶,腺嘌呤和鸟嘌呤的所有可能互变异构体的电子结构。确定平衡几何并讨论相对稳定性。通过假设DNA占据其中心的四面体溶剂笼来考虑溶剂对稳定性的影响。记录并讨论了所研究的DNA碱基在不同极性溶剂中的电子吸收光谱。使用MNDO-CI计算可以方便地分配观察到的频段。建议在溶液中,DNA碱基存在于最稳定的互变异构体的某些统计混合物中,而Watson-Crick(WC)结构不能单独解释观察到的光谱。 [参考:34]

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