| 烷氧链链长对三环喹唑啉电荷传输性质的影响 |
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| 引用本文： | 陈自然,谢玉华.烷氧链链长对三环喹唑啉电荷传输性质的影响[J].内江师范学院学报,2011,26(12):42-45,49. |
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| 作者姓名： | 陈自然 谢玉华 |
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| 作者单位： | 1. 四川职业技术学院建筑与环境工程系,四川遂宁,629000
2. 内江师范学院生命科学学院,四川内江,641100 |
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| 基金项目： | 四川省教育厅重点项目(11ZA206) |
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| 摘 要： | 使用Marcus模型，在B3LYP／6-31G^＊＊水平上研究了四个不同烷氧链链长（n=1，3，5，7）取代的三环喹唑啉衍生物分子的电荷传输性质．计算结果表明，电荷传输矩阵元是影响分子电荷传输的主要因素．4个分子中，随烷氧链长度（n）增大，正、负电荷传输重组能变化范围分别为26-30KJ／mol和35-47KJ／mol．正电荷传输矩阵元tA减小超过2倍，电荷传输速率常数kA减小1个数量级．负电荷传输矩阵元tB约增大3倍，电荷传输速率常数kB增大近1个数量级．表明烷氧链增长不利于正电荷传输，有利于负电荷传输．
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| 关 键 词： | 烷氧链链长 三环喹唑啉 电荷传输性质 液晶半导体 密度泛函理论 |
Effects of Alkoxy Chain Length on Charge Transfer Properties of Tricycloquinazoline Molecules |
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| CHEN Zi-ran,XIE Yu-hua.Effects of Alkoxy Chain Length on Charge Transfer Properties of Tricycloquinazoline Molecules[J].Journal of Neijiang Teachers College,2011,26(12):42-45,49. |
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| Authors: | CHEN Zi-ran XIE Yu-hua |
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| Institution: | CHEN Zi-ran1,XIE Yu-hua2 (1.Department of Architecture and Environmental Engineering,Sichuan Vocational and Technical College,Suining,Sichuan 629000,China,2.College of Life Science,Neijiang Normal Univeysity,Neijiang,Sichuan 641100,China) |
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| Abstract: | Discotic liquid crystal molecule of tricycloquinazoline derivatives is used as current carrier transfer material.Theoretical study on the length of alcoxyl soft chain has great influence on the positive and negative charge transfer properties of tricycloquinazoline rigid nuclear.Charge transfer properties of tricycloquinazoline derivative molecules replaced with four different alkoxy chain lengths (n = 1,3,5,7) have been investigated through application of semi-classical Marcus model and density functional ... |
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| Keywords: | alkoxy chain length tricycloquinazoline charge transfer properties liquid crystal semiconductor DFT |
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