【摘 要】
:
采用密度泛函理论B3LYP方法,对1,3,4-哐恶二唑衍生物和1,2,4-三唑衍生物两类电子传输材料在中性、阴离子态和阳离子态下分别进行几何结构优化计算.结果表明, 1,3,4-哐恶二唑
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采用密度泛函理论B3LYP方法,对1,3,4-哐恶二唑衍生物和1,2,4-三唑衍生物两类电子传输材料在中性、阴离子态和阳离子态下分别进行几何结构优化计算.结果表明, 1,3,4-哐恶二唑衍生物的电子传输过程主要是分子内哐恶二唑上的N→O电子转移, 1,2,4-三唑衍生物的电子传输过程主要是分子内三唑上N(双键)→N(单键)以及三唑环向与N相连的苯环电子转移.当其苯环上3位被拉电子基团取代后,其电子传输性能提高;而被给电子基团取代后,电子传输性能降低.
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