邻二氮杂苯-水复合物的氢键结构与性质

The Structure and Properties of the Hydrogen Bond between Complex of Pyridazine and Water

用密度泛函理论B3LYP方法和MP2方法对邻二氮杂苯-水复合物基态的氢键结构与相互作用能进行了理论计算,结果表明复合物之间存在较强的氢键N…H-O.在复合物中,水的H-O对称伸缩振动频率明显红移.同时,使用含时密度泛函理论方法计算了邻二氮杂苯单体及复合物的低占据1(n,π*)和1(π,π*)态的垂直激发能,计算结果与实验值吻合较好.

The hydrogen bond structure and interaction energy on the ground state of pyridazine and water complex have been studied by the B3LYP and MP2 methods. All calculations show that there are strong interactions in the (NH)-H-... - O hydrogen bond and there are large red-shifts for the symmetric H - O stretching vibrational frequencies in the pyridazine and water complex. The low-lying singlet (1)(n, pi*) and (1)( pi, pi*) vertical excitations of the monomer pyridazine and the hydrogen bond between the pyridazine and water molecules have been investigated by the time-dependent density functional theory TDB3LYP method.