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Citation: Hou Ting-Jun, Li You-Yong, He Yuan-Kang, Chen Hui-Ying, Xu Xiao-Jie. Substituent Effect on the Geometrical Structures and Electronic Properties of Benzonitrile Oli benzonitriles[J]. Acta Physico-Chimica Sinica, ;2000, 16(10): 886-891. doi: 10.3866/PKU.WHXB20001005 shu

Substituent Effect on the Geometrical Structures and Electronic Properties of Benzonitrile Oli benzonitriles

1.
College of Chemistry and Molecular Engineering,Peking University,Beijing 100871

Received Date: 31 January 2000
Available Online: 15 October 2000

In this paper, semiempircal quantum chemistry calculations of geometrical structures, and energy level distributions of a series of substituted benzonitriles and their corresponding oli mers are presented. Geometrical calculations of benzonitril and substituted oli benzonitriles 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 oli mers show different geometrical characteristics and exhibit regular electronic variations.
- Benzonitrile derivatives,
- Oli mer,
- Semiemperical calculationg,
- ZINDO
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