采用从头算(ab initio)和密度泛函理论(DFT B3LYP)方法。对二(2-苯基-8-羟基喹啉)锌(Zn(qPh)2)及其衍生物的基态结构进行优化,同时用ab initio HF单激发组态相互作用(CIS)法在6-31G基组上优化其最低激发单重态几何结构,用含时密度泛函理...采用从头算(ab initio)和密度泛函理论(DFT B3LYP)方法。对二(2-苯基-8-羟基喹啉)锌(Zn(qPh)2)及其衍生物的基态结构进行优化,同时用ab initio HF单激发组态相互作用(CIS)法在6-31G基组上优化其最低激发单重态几何结构,用含时密度泛函理论(TD-DFT/B3LYP)及6-31G基组计算吸收和发射光谱。计算表明,该类物质电子在基态与激发态间的跃迁,主要是电子云分布由定域化向离域化的转变。吸收及发射光谱的计算值与实验值基本符合。该类化合物的电子亲和能较大,都是优良的电子传输材料,改变中心金属原子对配合物光谱性质影响不大。而羟基氧被硫原子取代后,化合物的吸收光谱产生明显红移。展开更多
The three-layer electroluminescent ( EL ) devices were fabricated with two amphiphilic8-aminoquinoline derivatives ( H 2 A 12 and H 2 A 16 ) and one complex ( CuA 12 ) as hole transport Layer ( HTL ) .The structure of...The three-layer electroluminescent ( EL ) devices were fabricated with two amphiphilic8-aminoquinoline derivatives ( H 2 A 12 and H 2 A 16 ) and one complex ( CuA 12 ) as hole transport Layer ( HTL ) .The structure of this EL device was ITO/TPD/HTL/Alq 3 /Al,where HTL being Langmuir-Blodgett films and evaporated films.The hig hest luminance was621cd · m -2 .It were proved that the transport efficiency of H 2 A 16 in LB film was180%higher than that of H 2 A 16 in evaporated film;H 2 A 12 in LB film was320%higher than that of H 2 A 16 in LB film and172%higher than that of CuA 12 in LB film.展开更多
文摘采用从头算(ab initio)和密度泛函理论(DFT B3LYP)方法。对二(2-苯基-8-羟基喹啉)锌(Zn(qPh)2)及其衍生物的基态结构进行优化,同时用ab initio HF单激发组态相互作用(CIS)法在6-31G基组上优化其最低激发单重态几何结构,用含时密度泛函理论(TD-DFT/B3LYP)及6-31G基组计算吸收和发射光谱。计算表明,该类物质电子在基态与激发态间的跃迁,主要是电子云分布由定域化向离域化的转变。吸收及发射光谱的计算值与实验值基本符合。该类化合物的电子亲和能较大,都是优良的电子传输材料,改变中心金属原子对配合物光谱性质影响不大。而羟基氧被硫原子取代后,化合物的吸收光谱产生明显红移。
文摘The three-layer electroluminescent ( EL ) devices were fabricated with two amphiphilic8-aminoquinoline derivatives ( H 2 A 12 and H 2 A 16 ) and one complex ( CuA 12 ) as hole transport Layer ( HTL ) .The structure of this EL device was ITO/TPD/HTL/Alq 3 /Al,where HTL being Langmuir-Blodgett films and evaporated films.The hig hest luminance was621cd · m -2 .It were proved that the transport efficiency of H 2 A 16 in LB film was180%higher than that of H 2 A 16 in evaporated film;H 2 A 12 in LB film was320%higher than that of H 2 A 16 in LB film and172%higher than that of CuA 12 in LB film.
