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胸腺嘧啶离子及抽氢自由基产物的自旋密度分布及超精细偶合常数的理论值已用INDO法进行了计算,其构型的原子坐标遵循“混合几何模型”。胸腺嘧啶阴离子自由基和甲基抽氢自由基的超精细偶合常数理论值与实验值符合得很好。而阳离子自由基及N1抽氢自由基,我们的计算值与其他作者的计算值一致,与实验值近似地符合。
The theoretical values of spin density distribution and hyperfine coupling constants of thymine ion and hydrogen abstraction product have been calculated by INDO method. The atomic coordinates of their conformation follow the “mixed geometric model”. The theoretical values of the hyperfine coupling constants of thymine anion radical and methyl hydrogen radical are in good agreement with the experimental data. However, the calculated values of cationic radicals and N1 hydrogen radicals are consistent with those calculated by other authors and agree approximately with the experimental values.