邻二氮苯与水复合物构型的理论研究

Ab initio study on the charge-transfer complexes formed from pyridazines and water

摘要: 报道了邻二氮苯与水形成复合物的理论研究结果.把复合物看作一个超分子,运用Gaussian94量子化学程序包,在MP2/6-31G(d)基组水平上进行从头计算,探讨复合物的稳定性,研究施体与受体间的电荷转移及几何参数变化等规律.结果表明,邻二氮苯与水可形成稳定的分子间弱作用复合物,存在4种独立可区分的构象,但无论从稳定性、电荷转移,还是几何构型来说,都是以平面单氢键顺式构象为最好,形成复合物的过程包含着电荷转移.

Abstract: This paper reported the theoretical study of complex formed by pyridazine and water using Gaussion 94 quantum chemical program.Pyridazine and water can form stable complex via weak interaction. There are four distinguished conformations. The research focuses on the stability, charge-transfer and geometry parameter of the complexes. The calculation results show that only one conformation is stable and electron transfer can be observed.