氯代聚并苯同系物稳定性和电子极化率规律研究

高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (8): 1350.

氯代聚并苯同系物稳定性和电子极化率规律研究

王荣顺, 黄宗浩, 霍玉秋, 苏忠民, 王秀军

东北师范大学化学系, 长春 130024

收稿日期:1996-07-29 出版日期:1997-08-24 发布日期:1997-08-24
通讯作者: 王荣顺, 男, 62岁, 教授.
作者简介:王荣顺, 男, 62岁, 教授.
基金资助:
国家自然科学基金

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

WANG Rong-Shun, HUANG Zong-Hao, HUO Yu-Qiu, SU Zhong-Min, WANG Xiu-Jun

Department of Chemistry, Northeast Normal University, Changchun 130024

Received:1996-07-29 Online:1997-08-24 Published:1997-08-24

摘要/Abstract

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.

关键词: 外电场微扰, 电子极化率, 氯代聚并苯

Abstract: 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.

Key words: External electric field perturbation, Electronic polarizability, Polyacence substituted by chlorine

中图分类号:

O641.12

TrendMD:

王荣顺, 黄宗浩, 霍玉秋, 苏忠民, 王秀军. 氯代聚并苯同系物稳定性和电子极化率规律研究. 高等学校化学学报, 1997, 18(8): 1350.

WANG Rong-Shun, HUANG Zong-Hao, HUO Yu-Qiu, SU Zhong-Min, WANG Xiu-Jun . Studies on Stabilities and Electronic Polarizabilities of Polyacence Homologue Substituted by Cl. Chem. J. Chinese Universities, 1997, 18(8): 1350.

[1]	霍玉秋, 苏忠民, 黄宗浩, 王秀军, 王荣顺. 聚并苯同系分子稳定性及电子极化率规律的研究[J]. 高等学校化学学报, 1997, 18(5): 767.
[2]	黄宗浩, 王荣顺, 赵成大. 共轭多烯分子极化率的量子化学研究[J]. 高等学校化学学报, 1991, 12(8): 1075.