| 四-辛烷氧基取代四苯基[a,c,h,j]蒽电荷传输性质的理论研究 |
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| 引用本文： | 刘大翠,李仁全.四-辛烷氧基取代四苯基[a,c,h,j]蒽电荷传输性质的理论研究[J].四川职业技术学院学报,2012,22(1):137-140,143. |
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| 作者姓名： | 刘大翠 李仁全 |
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| 作者单位： | 四川职业技术学院,四川遂宁,629000 |
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| 基金项目： | 《四川省教育厅自然科学重点项目《吐昔烯盘状液晶分子的合成与电荷传输性能研究》，四川职业技术学院自然科学重点项目《一种新型环氧树脂固化剂的合成与理论研究》 |
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| 摘 要： | 电荷传输是有机电子材料非常重要的性质.使用电荷传输的Marcus半经典模型和密度泛函理论(DFT)方法,在B3LYP/6-31G**水平上对四-辛烷氧基取代四苯基a,c,h,j]蒽的分子结构、电子结构及电荷传输性质进行理论研究.计算结果表明,该分子的正电荷传输速率常数k+(1.42×1013s-1)比负电荷传输速率常数(5.83×1012s-1)大近1个数量级,与苯并菲和六氮杂苯并菲比较,该分子更有利于正电荷传输,预示可设计成正电荷传输材料.
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| 关 键 词： | 四苯基[a c h j]蒽 电荷传输 Marcus半经典模型 量子化学计算 |
OnTheoretical ResearchonChargeTransferCharacterof4-octanealkoxyReplacedTetraphenyl [a, c, h, j] |
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| CHEN Ziran,HE Zhanrong,ZHANG Yuhong.OnTheoretical ResearchonChargeTransferCharacterof4-octanealkoxyReplacedTetraphenyl [a, c, h, j][J].Journal of Sichuan Vocational and Technical College,2012,22(1):137-140,143. |
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| Authors: | CHEN Ziran HE Zhanrong ZHANG Yuhong |
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| Institution: | (Sichuan Vocational and Technical College,Suining Sichuan 629000) |
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| Abstract: | Charge transfer is the important quality of organic electronic materials.By using the Marcus semi-classical mode and DFT,the author analyzes the structure and its nature of 4-octane alkoxy being substitute for tetra phenyl a,c,h,j] on the level of B3LYP/6-31G**.The result shows the speed of the positive charge is lager than negative charge.Comparing to benzophenanthrene and hexaazaqtriphenylene,the molecule is useful for the positive charge and can be used to the material of the positive charge. |
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| Keywords: | tetra phenyl [a c h j] Charge Transfer Semi-classical Mode Calculation of Quan-tumChemistry |
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