含酯基和吡啶环苯并菲衍生物分子的电荷传输和三阶非线性光学性质

采用密度泛函理论在B3LYP/6-31G**理论水平计算研究含酯基和吡啶环的苯并菲衍生物分子的电荷传输速率．结果表明，酯基双取代的苯并菲衍生物分子具有较高的空穴和电子传输速率，分别为0.22 cm2/v•s和1.51 cm2/v•s．同时引入酯基和吡啶环均不利于空穴和电子传输．使用有限场(FF)方法计算分子的三阶非线性光学性质．结果显示，在酯基和吡啶环之间引入柔性碳链的分子与不含吡啶环分子的三阶非线性光学性质基本一致，均具有较高的电荷传输速率和良好的三阶非线性光学性质．

Charge Transport and Third-order Nonlinear Optical Properties of Triphenylene Derivative Molecules Substituted with Ester and Pridine Functional Groups

The density functional theory (DFT) at the level of B3LYP/6-31G** was used to investigate the charge transport properties of triphenylene derivative molecules substituted with ester and pridine groups. The results indicated that the triphenylene derivative molecules containing two ester peripheral chains were high hole or electronic transport rate, which was 0.22 cm2/v•s and 1.51 cm2/v•s, respectively. The introduction of pridine on the ester chain of triphenylene derivative molecules would be not helpful to hole or electron transport. The finite field method (FF) was used to research the third-order nonlinear optical properties of the title compounds. The calculated results showed that Triphenylenes containing ester chains or introducting peripheral carbon chain between ester and pridine were nearly equal for third-order nonlinear optical properties, and displayed high charge transfer rate and good third-order nonlinear optical properties.