| 聚螺戊二烯及其衍生物的理论研究 |
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| 引用本文： | 李成 刘华. 聚螺戊二烯及其衍生物的理论研究[J]. 北京师范大学学报(自然科学版), 1997, 33(3): 399-402 |
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| 作者姓名： | 李成 刘华 |
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| 作者单位： | [1]北京师范大学化学系 [2]河北建筑科技学院 |
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| 摘 要： | 用ＳＣＦ－ＣＮＤＯ／２－ＣＯ方法对聚螺戊二烯及其取代衍生物的电子结构进行了研究，目的在于探讨螺环共轭高分子体系电子结构的特点，以及不同电子性质的取代基对聚螺戊二烯衍生物的高聚物电子特性的影响，计算结果表明取代基对带隔影响不大，而且也不能使主链结构变化，但体系的电离势和电子亲和势的变化与取代基的电子特性有关。
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| 关 键 词： | 聚螺戊二烯 衍生物 取代基效应 电子结构 |
THE THEORETICAL STUDY ON POLYSPIROPENTADIENE AND ITS DERIVATIVES |
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| Li Cheng, Liu Hua, Ma Xingke, Huang Yuanhe, Liu Ruozhuang. THE THEORETICAL STUDY ON POLYSPIROPENTADIENE AND ITS DERIVATIVES[J]. Journal of Beijing Normal University(Natural Science), 1997, 33(3): 399-402 |
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| Authors: | Li Cheng Liu Hua Ma Xingke Huang Yuanhe Liu Ruozhuang |
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| Abstract: | The band structures of polyspiropentadiene (PSPD) and some its derivatives were calculated using SCF- CNDO/2- CO method. The goal is to explore the electronic structure of these spiroconjugation system, especially, the substituent effects on the electronic properties of PSPD derivatives. It is found that the substituents have not much influence on the band gap.The change tendency of ionization potential and electronic affinity of the polymers are concerned with the electronic properties of substituents. |
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| Keywords: | theoretical study polyspiropentadiene and its derivatives substituent effect electronic structure |
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