系列硫氮环分子的量子化学从头算研究  

THE STUDIES OF SULFUR NITROGEN RING SYSTEM BY USING AB INITIO METHOD

作　　者：李建华[1] 戴柏青[1] 张伟[1] 

机构地区：[1]哈尔滨师范大学

出　　处：《哈尔滨师范大学自然科学学报》1993年第2期57-63,共7页Natural Science Journal of Harbin Normal University

摘　　要：本文用量子化学从头算方法对系列硫氮环分子的几何构型进行了全优化,得到了硫氮环分子基态的稳定构型,说明了各环型分子的成键情况。通过各硫氮环分子稳定性的比较,确定只有一部分硫氮环分子具有“多电子芳香性”。预测S_2N_3^+和S_5N_2^(2+)合成的可能性。The theoretical studies have been caried out for sulfur nitrogen ring system by using AB INITIO method. All these molecules have been full optimized and discussed on electronic structure and their bonding. By comparing the stability of the sulfur nitrogen ring system it is proved that not all the plannar S-N heterocycles belong to a class of'electro-rich' aromaticitys. The synthesize of S_2N_3^+ and S_5N_2^(2+)are predicted to be probable.

关 键 词：硫氮环分子 稳定性 量子化学 

分 类 号：O613.51[理学—无机化学]