| 聚并苯,聚并吡啶和多聚氰的结构及电子性质的研究 |
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| 引用本文： | 姚淑华,吴其荣.聚并苯,聚并吡啶和多聚氰的结构及电子性质的研究[J].沈阳化工学院学报,2000,14(4):248-250. |
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| 作者姓名： | 姚淑华 吴其荣 |
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| 作者单位： | [1]沈阳化工学院,辽宁沈阳 [2]东北制药总厂实业公司,辽宁沈阳 |
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| 摘 要： | 采用ＭＮＤＯ、一维紧束缚ＣＮＤＯ／２－ＣＯ方法研究聚并苯（ＰＡＳ）、聚并吡啶（ＰＰｙＰｙ）及多聚氰（ＰＣ）的分子结构，揭示结构稳定性和电荷分布的变化规律。能带结构分析指出：Ｎ原子的引入改变分子结构，增加亲电和亲核掺杂反应的活性点，但本征电导率并没有增加。
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| 关 键 词： | 聚并苯 聚并吡啶 多聚氰 电导率 量子化学 结构 |
Study on Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen |
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| YAO Shu-hua\ ,SHI Zhong-liang\ ,WU Qi-rong\.Study on Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen[J].Journal of Shenyang Institute of Chemical Technolgy,2000,14(4):248-250. |
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| Authors: | YAO Shu-hua\ SHI Zhong-liang\ WU Qi-rong\ |
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| Affiliation: | YAO Shu-hua\ 1,SHI Zhong-liang\ 1,WU Qi-rong\ 2 |
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| Abstract: | Polyacence(PAS),polypyridinopyridine(PPyPy) and paracyanogen(PC) molecules have been studied by using quantum chemistry MNDO, 1D tight-binding CNDO/2-CO methods. The regularities in structural stability and the variation of electronic property have been revealed. The analysis of energy band structure indicated that the substitution of N atom changes the molecular stuctures and increases the activity points of electrophilic and nucleophilic doping, but instrinsical conductivity is not improved. |
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| Keywords: | polyacene polypyridinopyridine paracyanogen conductivity quantum chemistry |
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