新化合物C_7N_6H_6碳负离子特性理论研究  

Theoretical study on the Carbanion Feature of Novel Compound C_7N_6H_6

作　　者：周宏伟[1] 王静[2] 

机构地区：[1]成都师范学院分子设计研究所,成都611130 [2]成都师范学院网络管理中心,成都611130

出　　处：《成都师范学院学报》2014年第9期1-8,共8页Journal of Chengdu Normal University

基　　金：四川省教育厅2013年科研项目"碳中心三均三嗪的碳负离子特性的理论研究"(13ZA0294)

摘　　要：发现和合成新的碳负离子化合物是当今有机化学研究的前沿。交换已知的三均三嗪分子中的C原子和N原子位置,得到分子式为C7N6H6的一种新化合物。它以C原子为中心,称为碳中心三均三嗪。新化合物分子呈草帽形,顶点为C原子,特点为:(1)中心C原子上聚集较多的负电荷,正电荷分布在草帽边沿,使本为中性的分子,中心C原子显示很强的负离子特性;(2)中心C原子的第一电离能很低,极易失去电子。作为潜在的格氏试剂,在金属化学合成及反应中具有广阔的应用前景。文章应用DFT理论,使用Gaussian09软件包,对该分子进行模拟计算,借助分子结构分析,论述该中性分子具有碳负离子性质起因。Discovery and synthesis of new carbanion compounds are the research fronts of organic chemisry. Exchanging the position of atoms C and N in the well - known tri - s - triazine, one new molecule C7N6H6 can be obtained. The new molecule is called Carbon - centered - tri - s - triazine owning to centered atom. It shapes ＂ straw＂ form with an C atom at vertex. The features of these molecules are ： （ 1 ） Negative charge gethers at the centered C atom, while positive charge distributes at the edge of the ＂straw＂. This electronic structure makes the new molecules present carbanion prop- erty even if they are electrically natural molecules ; （2） The first ionization energy of the molecule is very low. One or tow electrons are easy to escape from the centered C atom. As a kinds of potential Grignard reagent, these compounds may be widely used in the fields of chemical synthesis, catalysis, reactions. We will carry out calculations of the molecule by using DFI＂ theory and Gaussian 09 program package in this paper. And we also attempt to elucidate the origins of its Carbanion features by the structure analysis of the natural molecule.

关 键 词：碳负离子 NBO分析 C7N6H6 电离能 杂化轨道 

分 类 号：O624[理学—有机化学]