| 胸腺嘧啶-巴比妥酸分子间相互作用的密度泛函理论研究 |
| |
| 引用本文： | 林雪飞,王芬,张水花.胸腺嘧啶-巴比妥酸分子间相互作用的密度泛函理论研究[J].曲靖师范学院学报,2011,30(6):36-44,100. |
| |
| 作者姓名： | 林雪飞 王芬 张水花 |
| |
| 作者单位： | 曲靖师范学院化学化工学院,云南曲靖,655011 |
| |
| 基金项目： | 国家自然科学基金资助项目(20763007); 云南省教育厅重点资助项目(07z11574)阶段性研究成果 |
| |
| 摘 要： | 采用密度泛函理论(DFT)研究胸腺嘧啶-巴比妥酸(B)分子间相互作用,得到了15个稳定二聚体构型.在B3LYP/6-311G**水平上计算了各复合物的全电子波函数(WFN),利用AIM2000软件,通过电子密度拓扑分析法对各复合物进行了详细的拓扑性质分析,同时进行了相对能的计算.结果显示,分子间Y…H存在键鞍点,且电子密度和Laplacian量都落在氢键建议范围之内,由此证明这种弱相互作用主要由氢键贡献.
|
| 关 键 词： | 胸腺嘧啶 巴比妥酸 分子间相互作用 DFT AIM2000 |
Density Functional Study of the Interactions of Thymine and Barbituric Acid |
| |
| Lin Xuefei,Wang Fen,Zhang Shunhua.Density Functional Study of the Interactions of Thymine and Barbituric Acid[J].Journal of Qujing Normal College,2011,30(6):36-44,100. |
| |
| Authors: | Lin Xuefei Wang Fen Zhang Shunhua |
| |
| Institution: | Lin Xuefei,Wang Fen,Zhang Shunhua(School of Chemistry and Chemical Engineering,Qujing Normal University,Qujing Yunnan 655011,P.R.China) |
| |
| Abstract: | The thymine-barbituric acid between intermolecular interaction to barbituric acids to has been studied through the method of density functional theory(DFT) so that we can theoretically predict possible impact on the nucleic acid.Through the software of Chem3D,the formation of thymine-barbituric acid using the way of B3LYP and 6-311G ** basis to set level of thymine is to construct.At the level of 6-311G** counting WFN,we use AIM2000 software and the measure of electronic density topological analysis of its ... |
| |
| Keywords: | Thymine Barbituric acid Intermolecular interactions DFT AIM2000 |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
