摘要:
采用密度泛函(DFT)B3LYP方法,在6-31G*基组水平下对5,10-dimethylene-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-dimethylene-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.
Abstract:
In a study reported in this paper, 5,10-dimethylene-5,10-dihydroindolo[6,5-f]indole and its rele-vant 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 trans-form of poly 5,10-dimethylene-5,10-dihy-droindolo[6,5-f]indole were analyzed and discussed.It was pre-dicted theoretically that poly-5,10-dimethylene-5, 10-dihy-droindolo[6,5-f]indole is an intrinsic organic-conductor.
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