| N-(4-(4-(1,2,2-三对甲苯基)乙烯)苯基)-N-苯基苯胺的电子结构和光谱性质的理论计算 |
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| 引用本文： | 黄秀荣,周子彦.N-(4-(4-(1,2,2-三对甲苯基)乙烯)苯基)-N-苯基苯胺的电子结构和光谱性质的理论计算[J].山东理工大学学报,2012(3):42-45. |
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| 作者姓名： | 黄秀荣 周子彦 |
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| 作者单位： | 山东理工大学化学工程学院 |
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| 基金项目： | 山东省自然科学基金资助项目(ZR2009BL024) |
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| 摘 要： | 四苯乙烯类化合物具有聚集态发光的性质,在新型荧光材料等领域有较好的应用前景.通过量子化学计算研究了一种新型的四苯乙烯类发光材料——N-(4-(4-(1,2,2-三对甲苯基)乙烯)苯基)-N-苯基苯胺(DTPE-TPA)的光学和电子结构性质.计算结果表明:DTPE-TPA分子具有三维的非平面分子结构,这种结构可以降低分子间的相互作用以及激基缔合物的形成,其最大吸收和发射光谱分别为428nm和657nm,都是具有π→π*跃迁特征的电荷转移(CT)态.
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| 关 键 词： | 四苯乙烯衍生物 光谱性质 密度泛函理论 量化计算 |
Theoretical study on electronic structure and spectroscopic properties of N-(4-(4-(1,2,2-trip-tolylvinyl) styryl) phenyl)-N-phenyl benzenamine |
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| HUANG Xiu-rong,ZHOU Zi-yan.Theoretical study on electronic structure and spectroscopic properties of N-(4-(4-(1,2,2-trip-tolylvinyl) styryl) phenyl)-N-phenyl benzenamine[J].Journal of Shandong University of Technology:Science and Technology,2012(3):42-45. |
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| Authors: | HUANG Xiu-rong ZHOU Zi-yan |
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| Institution: | (School of Chemical Engineering,Shandong University of Technology,Zibo 255091,China) |
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| Abstract: | Aggregation-induced emission active compounds tetraphenylethene have a good application prospect in a new field of luminescent materials.Hence,in the paper,a novel luminescent materials based on tetraphenylethene,N-(4-(4-(1,2,2-trip-tolylvinyl) styryl) phenyl)-N-phenyl benzenamine(DTPE-TPA) was desigened.Density Functional Theory calculations were employed to explore the optic and electronic structure properties of the title compound.The calculated results show that the DTPE-TPA is three-dimensional non-planar structure,which decrease the intermolecular ineraction and prohibit the excimer formation.Both the biggest absorption wavelength at 428nm and the biggest fluorescence wavelength at 657nm are caused by π→π* transition with charge transfer(CT). |
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| Keywords: | tetraphenylethene derivatives spectroscopic properties DFT quantum chemical calculation |
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