Solid state reaction between La (Ac)3·3/2H2O and 8-hydroxyquinoline (Oxine)was studied at a low heating temperature. La (Oxine)3 was synthesized by one step solid state reaction at 60℃, and the product is charac...Solid state reaction between La (Ac)3·3/2H2O and 8-hydroxyquinoline (Oxine)was studied at a low heating temperature. La (Oxine)3 was synthesized by one step solid state reaction at 60℃, and the product is characterized by elementary analysis, IR, XRD,photoacoustic spectra and flourenscence spectra. The influence of the temperature on solid state reaction was discussed.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
采用从头算法(ab initio)和密度泛函理论(DFT B3LYP)方法,对8-羟基喹啉锌(Znq2)及其3种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(d)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-DF...采用从头算法(ab initio)和密度泛函理论(DFT B3LYP)方法,对8-羟基喹啉锌(Znq2)及其3种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(d)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(d)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,主要是在配体8-羟基喹啉(q)环内的电荷转移,电子从含O的苯酚环转移至含N的吡啶环上。该类化合物的电子亲和能较大,都是优良的电子传输材料,改变取代基及中心金属原子均可以达到调控发光材料的光谱波段的目的。展开更多
The reaction enthalpy of solid solid coordination reaction of 8 hoxine with zinc acetate is determined by solution calorimetry in an isoperibel reaction calorimeter. The calorimetric solvent is the solution of hydroch...The reaction enthalpy of solid solid coordination reaction of 8 hoxine with zinc acetate is determined by solution calorimetry in an isoperibel reaction calorimeter. The calorimetric solvent is the solution of hydrochloric acid (4 mol·L\+\{-1\}). According to the results, the value Δ \-r H \+\+\-\-m=-1.002 kJ·mol\+\{-1\} Δ \-f H \+\+\-\-m(Zn(oxin)\-2·H\-2O)=-582.123 kJ·mol\+\{-1\} are recommended. \;展开更多
Under near ambient temperature and ultrasonication, nanocrystalline Zn(Oxin)2·2H2O (zinc 8-quinolinolate) was synthesized by solid state chemical reaction. The particle size distribution was relatively uniform, t...Under near ambient temperature and ultrasonication, nanocrystalline Zn(Oxin)2·2H2O (zinc 8-quinolinolate) was synthesized by solid state chemical reaction. The particle size distribution was relatively uniform, the morphology of the mare was ball like particle. The phase, particle size and morphology of the prepared nanocrystalline were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM) and electron diffraction (ED). The results show that the crystallite product has an average size of about 30 nm. The effects of a series of reaction conditions on the synthesis of Zn(Oxin)2·2H2O by solid state reaction were studied. During the synthesis of nanocrystalline Zn(Oxin)2·2H2O, the solid state reaction conditions such as changing reactant, matching proportion of reactant, adding inert substance, joining a little solvent or surface active solvent and grinding at different times may influence morphology, particle size and the size distribution of final products.展开更多
文摘Solid state reaction between La (Ac)3·3/2H2O and 8-hydroxyquinoline (Oxine)was studied at a low heating temperature. La (Oxine)3 was synthesized by one step solid state reaction at 60℃, and the product is characterized by elementary analysis, IR, XRD,photoacoustic spectra and flourenscence spectra. The influence of the temperature on solid state reaction was discussed.
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。
文摘采用从头算法(ab initio)和密度泛函理论(DFT B3LYP)方法,对8-羟基喹啉锌(Znq2)及其3种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(d)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(d)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,主要是在配体8-羟基喹啉(q)环内的电荷转移,电子从含O的苯酚环转移至含N的吡啶环上。该类化合物的电子亲和能较大,都是优良的电子传输材料,改变取代基及中心金属原子均可以达到调控发光材料的光谱波段的目的。
文摘The reaction enthalpy of solid solid coordination reaction of 8 hoxine with zinc acetate is determined by solution calorimetry in an isoperibel reaction calorimeter. The calorimetric solvent is the solution of hydrochloric acid (4 mol·L\+\{-1\}). According to the results, the value Δ \-r H \+\+\-\-m=-1.002 kJ·mol\+\{-1\} Δ \-f H \+\+\-\-m(Zn(oxin)\-2·H\-2O)=-582.123 kJ·mol\+\{-1\} are recommended. \;
基金Project (29631040) supported by the National Natural Science Foundation of China Project (200604) supported by the Scientific Research Foundation of Neijiang Teachers College, China
文摘Under near ambient temperature and ultrasonication, nanocrystalline Zn(Oxin)2·2H2O (zinc 8-quinolinolate) was synthesized by solid state chemical reaction. The particle size distribution was relatively uniform, the morphology of the mare was ball like particle. The phase, particle size and morphology of the prepared nanocrystalline were characterized by powder X-ray diffraction (XRD), transmission electron microscopy (TEM) and electron diffraction (ED). The results show that the crystallite product has an average size of about 30 nm. The effects of a series of reaction conditions on the synthesis of Zn(Oxin)2·2H2O by solid state reaction were studied. During the synthesis of nanocrystalline Zn(Oxin)2·2H2O, the solid state reaction conditions such as changing reactant, matching proportion of reactant, adding inert substance, joining a little solvent or surface active solvent and grinding at different times may influence morphology, particle size and the size distribution of final products.
