邻-三氮杂苯—水复合物基态与最低激发态氢键结构

The hydrogen bonding structure for the ground state and the lowest excited state of 1,2,3-triazine-water complex

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.