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5,10-dimethylene-5,10-dihydroindolo[6,5-f]indole及其聚合物的量子化学研究 被引量：1

Quantum-Chemical Studies of 5,10-Dimethylene-5,10-Dihydroindolo[6,5-f]Indole and Its Polymers
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摘要 采用密度泛函(DFT)B3LYP方法,在6-31G*基组水平下对5,10-di methylene-5,10-dihydroindolo[6,5-f]in-dole及其聚合物进行计算,研究了电子性质与能隙的变化规律,并对poly(5,10-di methylene-5,10-dihydroindolo[6,5-f]indole)反式、顺式构型的能带结构进行了分析与探讨,理论预测它们是具有良好导电性的聚合物. In a study reported in this paper, 5,10-dimethylene-5,10-dihydroindolo[6,5-f]indole and its relevant polymers were studied by using density functional theory B3LYP/6-31G ＊ methods. Their electronic properties and energy gap were investigated, and the energy band structures of the cis-form and the transform of poly 5,10-dimethylene-5,10-dihy-droindolo[6,5-f]indole were analyzed and discussed. It was predicted theoretically that poly-5, 10-dimethylene-5, conductor. 10-dihy-droindolo [ 6,5-f] indole is an intrinsic organicconductor.
作者 王司雷 李明 何荣幸 申伟
机构地区 漳州卫生职业学院药学系 西南大学化学化工学院
出处 《西南大学学报（自然科学版）》 CAS CSCD 北大核心 2010年第3期34-38,共5页 Journal of Southwest University(Natural Science Edition)
关键词 聚合物 导电性 能带 polymer conductivity energy band
分类号 O641.121 [理学—物理化学]
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参考文献15

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共引文献11

同被引文献19

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西南大学学报（自然科学版）
2010年 第3期

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