二(2-吡嗪)胺的构象及量子化学计算  

Conformations and quantum chemical calculation of di( 2-pyrazyl) amine

作　　者：魏君[1] 王文珍[1] 杨磊杰[1] 

机构地区：[1]西安石油大学化学化工学院,陕西西安710065

出　　处：《西安石油大学学报（自然科学版）》2014年第5期80-84,8-9,共5页Journal of Xi’an Shiyou University（Natural Science Edition）

基　　金：陕西省科学技术研究发展项目"多功能原油流动性改进剂的研制"(编号:2012KJXX-40)

摘　　要：为了对合成新型结构和性质的含氮杂环胺类化合物与金属生成的配合物提供指导,对含氮杂环化合物二(2-吡嗪)胺(Hdpza)进行了构象计算研究,用量子化学方法计算了化合物的稳定性、原子电荷布居、前线轨道组成及能量,得到了最稳定的分子构象信息。这些构象中2个吡嗪环平面的取向有3种方式:anti-anti、anti-syn及syn-syn,与实验得到单晶结构的分子构象基本吻合。In order to provide guidance information for synthesizing the complexes of nitrogenous heterocyclic compounds with metals with new structure and properties,the conformation of di( 2-pyrazyl) amine( Hdpza) of nitrogenous heterocyclic compound is calcu-lated. The stability,the atomic charge population and the composition and energy of frontier molecular orbital of the compound are calculated and analyzed by means of quantum chemical method,and the most stable molecular conformation information is obtained. Among these conformations there are three kinds of different orientations of pyrazine rings: anti-anti,anti-syn and syn-syn,which basically coincide with the molecular conformation of single-crystal structure coming from experiments.

关 键 词：含氮杂环化合物 分子构象 分子力学 量子化学 

分 类 号：O626.4[理学—有机化学] O641[理学—化学]