三种核酸碱基化合物密度泛函理论研究

Density Functional Theory Study on Three Kinds of Nucleic Acid base Compounds

运用量子化学密度泛函理论计算了3种核酸碱基化合物胞嘧啶、胸腺嘧啶和尿嘧啶的几何构型、电子结构,运用含时密度泛函计算了3种化合物的电子光谱性质。研究结果表明:胸腺嘧啶化合物结构最稳定,胞嘧啶最大吸收波长红移最明显。

In this paper, by using quantum chemical DFT theory of three kinds of nucleic acid base compound cytosine, thymine and uracil geometry, electronic structure and electronic spectrum properties of three compounds were calculated by using time-dependent density functional theory, the results of the study show that the most stable structure of complexes of thymine, cytosine bathochromic shift in the maximum absorption wavelength is most obvious.