| meso取代卟啉衍生物的结构和光学性质 |
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| 引用本文： | 任雪峰,任爱民,王钦,封继康. meso取代卟啉衍生物的结构和光学性质[J]. 物理化学学报, 2010, 26(1): 110-114. DOI: 10.3866/PKU.WHXB20100103 |
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| 作者姓名： | 任雪峰 任爱民 王钦 封继康 |
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| 作者单位： | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China; College of Chemistry, Jilin University, Changchun 130023, P. R. China |
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| 摘 要： | meso取代卟啉衍生物在红色电致发光材料上有较大的应用前景.本文采用密度泛函理论(DFT)B3LYP方法,对以反式二噻吩(S)作为能量传输供体的卟啉衍生物,Zn-5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin(SPZ)和5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin(TSP),进行了全优化.计算了二者的电离能(IP)、电子亲和势(EA)、空穴抽取能(HEP)、电子抽取能(EEP)、空穴和电子重组能(λ),评估了它们的载流子注入和传输能力.用含时密度泛函理论(TDDFT)/B3LYP/6-31G(d)方法计算了吸收光谱.用从头算单激发组态相互作用(CIS)方法优化了SPZ和TSP的最低激发单重态S1,并用含时Hartree-Fock(TDHF)方法研究它们的荧光光谱.理论计算结果表明,引入S基团对卟啉的光物理性质影响很大,尤其是电子注入和传输性质.
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| 关 键 词： | 密度泛函理论 能量传输 载流子注入 传输能力 |
| 收稿时间： | 2009-08-02 |
| 修稿时间： | 2009-10-16 |
Structural and Optical Properties of meso-Substituted Porphyrin Derivatives |
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| REN Xue-Feng,REN Ai-Min,WANG Qin,FENG Ji-Kang. Structural and Optical Properties of meso-Substituted Porphyrin Derivatives[J]. Acta Physico-Chimica Sinica, 2010, 26(1): 110-114. DOI: 10.3866/PKU.WHXB20100103 |
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| Authors: | REN Xue-Feng REN Ai-Min WANG Qin FENG Ji-Kang |
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| Affiliation: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P. R. China; College of Chemistry, Jilin University, Changchun 130023, P. R. China |
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| Abstract: | meso-substituted porphyrin derivatives show great potential for use as red light-emitting materials.We used density functional theory(DFT) with the B3LYP method to optimize the porphyrin derivatives Zn-5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin(SPZ) and 5,10,15,20-tetra(2-[thiophen-2-yl]thiophene)porphyrin(TSP) with the 2-[thiophen-2-yl]thiophene(S) group as an energy transport donor.Based on the optimized molecular structures,the ionization potentials(IP),electron affinities(EA),hole extraction ... |
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| Keywords: | Density functional theory Energy transfer Charge injection Transport ability |
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