A tri(8 quinolinol)nickel coordination compound, [Ni 2(HQ) 3Q 3] ClO 4, was synthesized and its crystal structure was determined by X ray diffraction. The crystal structure indicated a space group of P2 1/c with a =1....A tri(8 quinolinol)nickel coordination compound, [Ni 2(HQ) 3Q 3] ClO 4, was synthesized and its crystal structure was determined by X ray diffraction. The crystal structure indicated a space group of P2 1/c with a =1.613 8(1) nm, b =1.590 0(1) nm, c =1.939 9(1) nm, β =94.663(2)°, V = 4.961 2(6) nm 3 and Z =4. Three strong hydrogen bonds were found in each unique unit between two tri(8 quinolinol) nickel fragments.展开更多
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
文摘A tri(8 quinolinol)nickel coordination compound, [Ni 2(HQ) 3Q 3] ClO 4, was synthesized and its crystal structure was determined by X ray diffraction. The crystal structure indicated a space group of P2 1/c with a =1.613 8(1) nm, b =1.590 0(1) nm, c =1.939 9(1) nm, β =94.663(2)°, V = 4.961 2(6) nm 3 and Z =4. Three strong hydrogen bonds were found in each unique unit between two tri(8 quinolinol) nickel fragments.
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。
