邻二氮杂苯-水复合物氢键结构的理论研究

Study on the Hydrogen Bond Structure of Pyridazine-water Complex

用直接密度泛函理论B3LYP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,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-water complex have been studied by direct density functional theory. The calculated result shows that there is a strong interaction of hydrogen bond N…H—O between the complexes. It also shows that there is a obvious red-shift for the H—O symmetric stretching vibrational frequence in the complex.