| 胺基化合物的结构和光学性质 |
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| 引用本文： | 何涛,陶军. 胺基化合物的结构和光学性质[J]. 吉林化工学院学报, 2011, 0(9): 23-25 |
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| 作者姓名： | 何涛 陶军 |
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| 作者单位： | 吉林省双辽市第一中学;吉林石化公司乙烯厂动力装置车间; |
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| 摘 要： | 胺基化合物DM2PCZ和我们设计的DM2PDM分子在蓝光电致发光材料上有较大的应用前景．采用密度泛函理论（DFT）B3PW91方法，对两种结构不同的化合物进行了基态和激发态几何优化．计算了DM2PDM分子的电离能和电子亲和势，评估了它的空穴传输能力，同时，还应用TDDFT方法对两种化合物的吸收光谱和荧光光谱进行的模拟计...
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| 关 键 词： | 密度泛函理论 光学性质 |
Structure and optical properties of the amines compounds |
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| HE Tao,TAO Jun. Structure and optical properties of the amines compounds[J]. Journal of Jilin Institute of Chemical Technology, 2011, 0(9): 23-25 |
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| Authors: | HE Tao TAO Jun |
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| Affiliation: | HE Tao1,TAO Jun2(1.Middle School of Shuangliao City in Jilin Province,Shuangliao 136400,China,2.Jilin Petrochemical Company,Jilin City 132022,China) |
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| Abstract: | Both amines compounds DM2PCZ and DM2PDM designed in this paper have great prospects.This paper optimizes both ground and excited states with(DFT)B3PW91 method.Then DM2PDM's IP and EA are calculated and its hole-transport ability is evaluated.Meanwhile,TDDFT method is used to calculate its absorption and fluorescence spectra.The calculation results show that DM2PDM with bipolar transporting character has better optical properties than the one with single polar transporting character,so it has much brighter a... |
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| Keywords: | density functional theory optical property |
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