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含酯基和酰胺基支链的四苯基[a,c,h,j]蒽液晶电荷传输性质的理论研究

, PP. 391-395

Keywords: 四苯基[a,c,h,j]蒽,电荷传输,Marcus半经典模型,量子化学计算

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Abstract:

根据Marcus半经典模型,在B3LYP/6-31G**水平上,对支链中含酯基和酰胺基的四苯基a,c,h,j蒽衍生物的分子结构、电子结构及电荷传输性质进行理论研究.计算结果表明支链中酯基和酰胺基排列的对称性对电荷传输矩阵元t和传输速率常数k影响不同.所研究的4个分子中,含酯基支链的非对称性分子(a-TRO)正电荷传输矩阵元t+(2.81kJ/mol)与速率常数k+(4.17×1012s-1)最大,有利于正电荷传输,可设计为正电荷传输材料.含酰胺基支链的非对称性分子(a-TRN)的负电荷传输矩阵元t_(4.94kJ/mol)与速率常数k_(9.02×1012s-1)在4个分子中最大,有利于负电荷传输,可设计为负电荷传输材料.

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