摘要
用密度泛函理论B3LYP方法和MP2方法分别对邻二氮杂苯与水形成1∶1和1∶2复合物的基态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相互作用,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第一1(n,π)和1(π,π)激发态的垂直激发能.
The hydrogen bond structure and interaction energy on the ground state of pyridazine and water complex are studied with B3LYP and MP2 method. All calculations show that there are strong interactions for a hydrogen bond N…H -O and large red-shifts for the symmetric H -O stretching vibrational frequencies in the pyridazine and water complex. The first singlet ^1 （ n, π^＊ ） and ^1 （ π, π^＊ ） vertical excitations of the monomer pyridazine and the hydrogen bond between a pyridazine molecule and a water molecule have been investigated with time-dependent density functional theory TDB3LYP method.
基金
ProjectsupportedbytheScienceandTechnologyFoundationfortheYouthofSichuan(05za026054)
NaturalScienceFoundationoftheEducatinDepartmentofSichuanProvince(2005A102).
关键词
邻二氮杂苯
氢键
垂直激发能
密度泛函理论
Pyridazine, Hydrogen bond, Vertical excitations, Density functional theory
