聚炔烃的极化率及其与多烯的比较研究  

Comparative Study on the Eletronic Polarizabilities of Polyyne and Polyene

作　　者：张金涛[1,2] 仇永清[1,2] 张洪业[1,2] 黄宗浩[1,2] 王荣顺[1,2] 

机构地区：[1]东北师范大学化学系 [2]江苏省常州师范学校

出　　处：《东北师大学报（自然科学版）》1998年第3期63-66,共4页Journal of Northeast Normal University(Natural Science Edition)

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方法计算了聚炔烃Ｈ—［Ｃ≡Ｃ—］ｎ—Ｈ（ｎ＝１～２４）的电子极化率．讨论了聚炔烃分子的单位极化率，αＴ／ｎ和αＴ／ｎ，随碳链增长的变化规律；并将聚炔烃电子的极化率与多烯的电子极化率进行了比较研究，结果表明聚炔烃单位极化率小于多烯单位极化率，而分子极化率中π－电子所占比例是聚炔烃大于多烯．In this paper, the quantum chemistry method introduced within external electric perturbation field approach is used to calculate electronic polarizability of polyyne ( n =1～24). The varying rules of the electronic polarizability per structure unit, α T(n) and α π(n) , with increasing of carbon-chain length in polyyne have been discussed in our work. And the results of polyyne electronic polarizability are compared with that of the polyene, it shows that the unit polarizability of polyyne is smaller than that of polyene. But for the α π(n)/α π(n) the ratio value of polyyne is larger than that of polyene.

关 键 词：聚炔烃 电子极化率 CNDO/2法 

分 类 号：O632.17[理学—高分子化学]