氯代聚并苯同系物稳定性和电子极化率规律研究  

Studies on Stabilities and Electronic Polarizabilities of Polyacence Homologue Substituted by Cl

作　　者：王荣顺[1] 黄宗浩[1] 霍玉秋[1] 苏忠民[1] 王秀军[1] 

机构地区：[1]东北师范大学化学系,长春130024

出　　处：《高等学校化学学报》1997年第8期1350-1352,共3页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

摘　　要：采用引入外电场微扰的量子化学CNDO／2方法，计算了不同构型氯代聚并苯同系物的电子极化率，并采用AM1方法得到了它们的能量，比较了它们的稳定性、能量和电子极化率随结构单元增加的变化规律．In this paper, the quantum chemistry CNDO/2 introduced with external electric field perturbation was used to calculate the electronic polarizability of polyacence homologue substituted by chlorine, which comprises seven structures. Their energies were obtained by using AM1 method. Their stability, energies and changing regulation of electronic polariz-ability with the increase of structure unit were compared with each other.

关 键 词：电子极化率 CNDO 氯代聚并苯 稳定性 同系物 

分 类 号：O641.12[理学—物理化学] O625.29[理学—化学]