| 摘要: |
| 采用密度泛函理论 (DFT)等量子化学方法对3种甲基取代1,3,6,8-苯基芘化合物进行计算研究.研究包括基态和激发态几何结构、前线分子轨道、电离能、电子亲和势、空穴/电子重组能及吸收光谱和发射光谱等信息.结果表明:化合物的光电性质与苯环上甲基的取代位置密不可分.在苯环对位引入甲基,所设计的化合物1,3,6,8-对甲苯基芘 (TPPy)与在苯环间位引入甲基的1,3,6,8-间二甲苯基芘 (TDMPPy)具有相似的结构和光电性质,值得进一步实验探索研究. |
| 关键词: 甲基取代1,3,6,8-苯基芘化合物 光电性质 密度泛函理论 |
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| 基金项目:国家自然科学基金项目(21162010);海南省高等学校科学研究项目 (Hjk2012-17);海南师范大学青年教师科研启动项目(QN1432) |
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| Effect of methyl substitution on optoelectronic properties of 1,3,6,8-tetraphenyl pyrenes |
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LIU Yanling, DU Man, LIU Pengjun, HAN Lizhi, WANG Enju
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College of Chemistry and Chemical Engineering,Hainan Normal University
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| Abstract: |
| Geometric structures of the ground states and excited states,frontier molecular orbitals,ionization potentials,electron affinities,reorganization energies,and absorption and emission spectra of three novel methyl-substituted 1,3,6,8-tetra-phenylpyrenes were studied theoretically by quantum-chemical methods,such as density functional theory (DFT).The results show that the position of methyl substituent on benzene ring has much effect on the optoelectronic properties of methyl-substituted 1,3,6,8-tetra-phenylpyrenes.Interestingly,the geometric structures and optoelectronic properties of the designed compound 1,3,6,8-tetra-p-tolylpyrene (TPPy) are similar to those of 1,3,6,8-tetrakis(3,5-dimethylphenyl)pyrene (TDMPPy),which is worthy of being further researched. |
| Key words: methyl-substituted 1,3,6,8-tetra-phenylpyrenes optoelectronic properties density functional theory (DFT) |
