胞核嘧啶氢键二聚体的电子拓扑性质研究

Investigation on electronic topological properties of cytosine hydrogen bond dimer

采用GAUSSIAN程序包,在B3LYP/6-311++G**水平下,对胞核嘧啶及其7种氢键二聚体进行了结构优化和能量分析。使用AIM2000程序,在分子中的原子理论框架下对这些体系进行了详尽的电子拓扑性质的理论研究。从理论的角度证明了这些氢键的存在并探讨了其性质,比较了各种不同类型的氢键及二聚体的稳定性,为实验研究提供了一定的理论参考数据。

Using GAUSSIAN package,we optimized the structures of cytosine and its seven hydrogen bond dimers and analyzed their energies under the B3LYP/6-311 ＋＋G＊＊ computational level.Afterwards,using AIM2000 program,we investigated their electronic topological properties under the frame of the atoms in molecules theory.The hydrogen bonds were theoretically proved existed and their electronic properties were studied;and the stabilities of the seven hydrogen bond dimmers were compared.The theoretical data are useful references for experimental studies.