高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (6): 876.

• 研究论文 • 上一篇    下一篇

聚偶氮乙烯及其异构体分子的稳定性差异和电子性质的量子化学研究

苏忠民, 于晓平, 王荣顺, 傅玉洁   

  1. 东北师范大学化学系, 长春 130024
  • 收稿日期:1992-06-23 修回日期:1993-01-14 出版日期:1993-06-24 发布日期:1993-06-24
  • 通讯作者: 苏忠民
  • 基金资助:

    国家自然科学基金

Quantum Chemical Study on the Stability Difference and Electronic Property of Poly(azovinylene) and Its Isomers

SU Zhong-Min, YU Xiao-Ping, WANG Rong-Shun, FU Yu-Jie   

  1. Department of Chemistry, Northeast Normal University, Changchun, 130024
  • Received:1992-06-23 Revised:1993-01-14 Online:1993-06-24 Published:1993-06-24

摘要: 采用量子化学MNDO和CNDO/2-CO计算方法,对聚偶氮乙烯(C2H2N2)23种异构体的稳定性进行了比较,指出聚偶氮乙烯和聚异亚甲基亚胺分子的稳定性比聚亚甲基亚胺高,分析了造成稳定性差异的原因。能带结构计算表明:三者中聚异亚甲基亚胺的导电性能最好,可望具有较高的本征和掺杂电导率。

关键词: 聚偶氮乙烯, 稳定性, 电子性质

Abstract: In this paper, the stabilities of poly (azovinylene), polymethineimine and polyisomethineimine which are isomers (C2H2N2)x, are calculated by using quantum chemistry MNDOand CNDO/2-COmathods and compared with each other.The poly (azovinylene) and polyisomethineimine are more stable than polymethineimine, the reason causing the difference between stabilities is that the interaction energies of PAV's C=N(N=N) and PIMl's C-Care larger.The atomic net charge distribution shows that the values in PAVand PIMl are smaller because of existing the symmetry i, and that in PM1 is larger, which may influence the conductivity.The comparison between band structures of isomers shows polyisomethineimine's conductive ability should be the best among them.

Key words: Poly (azovinylene), Stability, Electronic property

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