摘要
用密度泛函理论方法B3LYP和从头算方法MP2分别对邻-三氮杂苯和水形成1:1复合物的基态氢键结构进行几何优化和性质计算,结果表明复合物之间存在较强的氢键作用。在CASSCF(12.9)/6-31G^(**)水平上对邻-三氮杂苯-水1:1复合物最低单重(n.π)激发态氢键结构的计算显示在对称氮原子N_1(或N_3)上形成了一个单氢键。
Density functional theory B3LYP and optimized geometries of the ground state for several ab initio MP2 method are employed to obtain the 1,2,3-triazine and water complexes. All calculations indicate that the 1,2,3-triazine-water complexes on the ground state have strong hydrogen bonding. For the lowest singlet (n, ~) state, the hydrogen bonding structure between a 1,2,3-triazine molecule and a water molecule optimized at CASSCF/6-31G^** level shows one single bent hydrogen bonding to the symmetric nitrogen atom.
出处
《西南民族大学学报(自然科学版)》
CAS
2005年第6期891-894,共4页
Journal of Southwest Minzu University(Natural Science Edition)
基金
四川教育厅自然科学基金
关键词
邻-三氮杂苯
氢键
密度泛函理论
1,2,3-triazine
hydrogen bonding
density functional theory