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
A tri\|coordinated 8\|hydroxyquinolato\|\%p\%\|methylphenolato\|zinc complex was first synthesized, and its photoluminescent spectra(PL) and UV absorption spectra were investigated. Double layer organic lighting diode...A tri\|coordinated 8\|hydroxyquinolato\|\%p\%\|methylphenolato\|zinc complex was first synthesized, and its photoluminescent spectra(PL) and UV absorption spectra were investigated. Double layer organic lighting diodes(OLEDs), ITO/PVK∶ZnqP(80 nm)/Mg∶Ag was fabricated by using this complex as the luminescent layer. Green electroluminescence(EL) was observed, and this complex was found as a good electroluminescence emitting material.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A tri\|coordinated 8\|hydroxyquinolato\|\%p\%\|methylphenolato\|zinc complex was first synthesized, and its photoluminescent spectra(PL) and UV absorption spectra were investigated. Double layer organic lighting diodes(OLEDs), ITO/PVK∶ZnqP(80 nm)/Mg∶Ag was fabricated by using this complex as the luminescent layer. Green electroluminescence(EL) was observed, and this complex was found as a good electroluminescence emitting material.
