物理化学学报 >> 2000, Vol. 16 >> Issue (10): 886-891.doi: 10.3866/PKU.WHXB20001005

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取代基对苯腈类低聚物几何及电子特征的影响

侯廷军, 李有勇, 何元康, 陈慧英, 徐筱杰   

  1. 北京大学化学与分子工程学院，北京 100871
  • 收稿日期:2000-01-31 修回日期:2000-03-28 发布日期:2000-10-15
  • 通讯作者: 徐筱杰

Substituent Effect on the Geometrical Structures and Electronic Properties of Benzonitrile Oligobenzonitriles

Hou Ting-Jun, Li You-Yong, He Yuan-Kang, Chen Hui-Ying, Xu Xiao-Jie   

  1. College of Chemistry and Molecular Engineering,Peking University,Beijing 100871
  • Received:2000-01-31 Revised:2000-03-28 Published:2000-10-15
  • Contact: Xu Xiao-Jie

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摘要：

用半经验量化计算研究了一系列苯腈类低聚合物的几何结构及其电子特征 .苯腈类低聚合物几何结构的计算采用半经验量子化学计算和分子力学构象分析相结合的方法，而电子特征则的计算采用 ZINDO/S-CI方法 .取代基包括甲氧基、甲基、羟基、氨基、氟和硝基 .它们在苯环上可以采用邻位、间位和对位三个取代位置 .计算结果表明，不同的基团在苯环上采用不同的取代位置时，低聚物的构象会存在一定的差别，而且电性会随着基团的得失电子能力和取代位置呈现出有规律的变化 .

关键词: 苯腈类衍生物, 低聚物, 半经验量子化学计算, ZINDO

Abstract:

In this paper, semiempircal quantum chemistry calculations of geometrical structures, and energy level distributions of a series of substituted benzonitriles and their corresponding oligomers are presented. Geometrical calculations of benzonitril and substituted oligobenzonitriles are performed by using the AM1 method combined with molecular mechanical conformational analysis. The calculations of electronic properties are carried out by using ZINDO/S-CI method. The substituents studied possess a large range of δ-π electron-donor-acceptor capability, including methoxy, methyl, hydroxy, amino, flurine and nitro groups, located at para, meta and ortho-position in benzenoid ring. Theoretical calculations show that when different groups are substituted in different positions of the benzenoid ring, the oligomers show different geometrical characteristics and exhibit regular electronic variations.

Key words: Benzonitrile derivatives, Oligomer, Semiemperical calculationg, ZINDO