5-甲基胞嘧啶互变异构体的密度泛函理论研究

Density Functional Theory Calculation on 5-methylcystein Tautomers

采用密度泛函理论方法研究了在气相中5-甲基胞嘧啶分子的异构体,通过频率表征,得到14种稳定的异构体,计算了各异构体的总能量、零点能校正和相对总能量.通过比较其稳定性,找出了最稳定的异构体结构.

The fourteen 5-methylcytosine tautomers have been optimized with full geometries by Density Functional Theory method at B3LYP/6-31G^＊ level in the gas phases. The zero point energies, total energy, are obtained at the same level. The calculation results show that in the gas phases the 5MeC4 is the most stable tautomer.