高等学校化学学报 ›› 1997, Vol. 18 ›› Issue (5): 767.

• 论文 • 上一篇    下一篇

聚并苯同系分子稳定性及电子极化率规律的研究

霍玉秋, 苏忠民, 黄宗浩, 王秀军, 王荣顺   

  1. 东北师范大学化学系, 长春, 130024
  • 收稿日期:1996-04-15 出版日期:1997-05-24 发布日期:1997-05-24
  • 通讯作者: 王荣顺.
  • 作者简介:霍玉秋, 女, 26岁, 硕士, 助教.

Studies on Changing Regulations of the Electronic Polarizability and the Stability of Polyacence Homologue

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

  1. Department of Chemistry, Northeast Normal University, Changchun, 130024
  • Received:1996-04-15 Online:1997-05-24 Published:1997-05-24

摘要: 引入外电场微扰的量子化学CNDO/2方法,计算了聚并苯同系分子(C4n+2H2n+4)的能量和电子极化率.结果表明:全价电子极化率和л电子极化率均随并苯数目的增加而增大,但增率逐渐降低,当n值足够大时,增率趋于一常数;极化率沿分子链增长方向的增率远远大于其它方向;л电子极化率的增率高于全价电子.聚并苯同系分子的稳定性规律为:顺反型相当,二者强于均键长型;分子链每增加一个单元(C4H2),体系能量降低,其降低值随分子链的增长略有减小.

关键词: 聚并苯, 电子极化率规律, 外电场微扰

Abstract: The quantum chemistry CNDO/2 method introduced with external electric field perturbation is used to calculate the energies and the electronic polarizability of polyacene homologue (C4n+2,H2n+4).The results indicate that the polarizabilities of total and л electrons in crease with the increasing of the ring numbers, but the increasing rate reduces gradually.When n is large enough, the increasing rate tends to be a constant.The increasing rate of polarizability along the direction of molecular chain is much larger than that along other directions.The increasing rate of л electronic polarizability is generally higher than that of the total one.The stability laws of polyacene homologue are: the stability of the trans-type is about the same as that of the cis-type.Both of them are more stable that the average-bond type.The energies of all systems.decrease when the length of molecular chains are gradually increased.The decreasing values reduce a little with the increasing of the length of molecular chains.

Key words: Polyacene, Electronic polarizability, External electric field perturbation

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