用量子理论对肼的异构化研究  

The Research of Hydrazine Isomerization by Quantum Theory

作　　者：赵强[1] 殷春浩[1] 付剑平[1] 李富强[1] 

机构地区：[1]中国矿业大学理学院,江苏徐州221008

出　　处：《徐州工程学院学报（自然科学版）》2009年第2期25-28,共4页Journal of Xuzhou Institute of Technology(Natural Sciences Edition)

基　　金：教育部留学回国人员实验室建设科研基金资助项目(2003.18)

摘　　要：N2H4(hydrazine)是氮族化合物中较为简单的一种物质,它和它的衍生物构成了一组很重要的化合物。对肼的几何构型的研究采用了微波、电子衍射等方法,对基本振动频率的研究使用了红外和Roman等方法.采用量子理论方法,以Gaussian 03为辅助软件,首先通过构型优化确定了N2H4的分子构型,再由键角的变化得到了NH—NH3的分子结构,并由这两个分子构型确定了反应的过渡态;其次通过对二面角变化过程进行势能面扫描,确认了N2H4的两种稳定构型,并获得了相应的能量和构型之间的关系,从而达到了研究N2H4的异构化机理和构型变化的目的.N2H4 is a family of nitrogen compounds in a relatively simple matter, it and its derivatives constitute a very important group of compounds. The geometry construct of hydrazine is researched through methods of microwave and electron diffraction and so on, and the basic vibration frequency is studied by infrared and Roman. In this paper, taking advantage of the quantum theory methods and with Gaussian 03 as auxiliary software, the molecular structure of N2H4 is determined through structure optimization, and then the molecular structure of NH--NH3 is obtained through bond angle changes. With the determined structure of the two molecular, the transition state of reaction is determined. Then, by the potential energy surface scan of changing process of dihedral angle, two stable constructs of N2H4 are confirmed, and the relationship between energy and construct is worked out, thus the aim of uncovering the iSomerization mechanism and the changes of construct is achieved.

关 键 词：异构化 过渡态 N2H4 密度泛函理论 

分 类 号：O436[机械工程—光学工程]