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

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+(2.81 kJ/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.

Theoretical Study on Charge Transport Properties of Tetrabenz[ a, c, h,j]-anthracene Discotic Crystals Substituted with Ester or Amide Functional Groups

Molecular structure,electronic structure and charge transport properties of tetrabenz[a,c,h,j]-anthracene derivatives molecules with ester or amide functional groups have been investigated theoretically at the B3LYP/6-31G** level using Marcus theory.The results showed that symmetrical and asymmetrical ester and amido in peripheral chains affected charge transfer integral t and charge transfer rate k differently.Among four studied molecules,asymmetrical molecule(a-TRO) with ester had biggest positive charge transfer integral t+ and transfer rate k+,which were 2.81 kJ/mol and 4.17×1012 s-1 respectively,indicating that it could be used as positive charge transfer material.Asymmetrical molecule(a-TRN) with amido had biggest negative charge transfer integral t-and transfer rate k-,which were 4.94 kJ/mol and 9.02×1012 s-1 respectively,and could be used as negative charge transfer material.