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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0.22cm2/v·s和1.51cm2/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.
The density functional theory (B3LYP / 6-31G **) theory was applied to study the charge transfer rate of the thiadiazole derivatives containing ester groups and pyridine rings. The results showed that the ester-based bis-substituted benzophenanthrene derivatives have The higher hole and electron transport rates were 0.22 cm 2 / v · s and 1.51 cm 2 / v · s respectively. Both the introduction of ester groups and pyridine rings were detrimental to hole and electron transport, using the finite field (FF) method The third-order nonlinear optical properties of the molecule were investigated.The results showed that the third-order nonlinear optical properties of the molecules with flexible carbon chains introduced between the ester group and the pyridine ring were basically the same, And good third-order nonlinear optical properties.