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Theoretical Studies on the Ground State and Excited State of 2,70-(Ethylene)-bis-8-hydroxyquinoline
Hui-xue Li¤, Su-juan Pan, Xiao-feng Wang, Tai Xiao
Biochemical College of Tianshui Normal University, Tianshui 741000 China College of Chemical Engineering, Northwest Normal University, Lanzhou 730070 China
Abstract:
Dielectric relaxation method was employed to study the properties of oxygen ion diffusion and phase transition in the oxide-ion conductors (La1-xLnx)2Mo2O9 (Ln=Nd, Gd, x=0.05-0.25). Two dielectric loss peaks were observed: peak Pd at about 600 K and peak Ph around 720 K. Peak Pd is a relaxational peak and associated with the short-range diffusion of oxygen ions, while peak Ph hardly changes its position and dramatically decreases in height with increasing frequency, exhibiting non-relaxational nature. With increasing Ln3+ concentration, the heights of peak Ph and Pd increase at first and then decrease after passing a maximum at 15% doping. It is suggested that peak Ph is related to the phase transition of a static disordered state to a dynamic disordered state in oxygen ions/vacancies distribution. It is found that the 15%Gd or 15%Nd doped La2Mo2O9 samples exhibit the highest conductivity in accordance with the highest height of peak Pd at this doping content.
Key words:  2,70-(Ethylene)-bis-8-hydroxyquinoline, Absorption spectrum, Emission spectrum, Density functional theory
FundProject:
Theoretical Studies on the Ground State and Excited State of 2,70-(Ethylene)-bis-8-hydroxyquinoline
李会学¤, 潘素娟, 王晓峰, 萧泰
天水师范学院生化学院,天水741001
摘要:
采用DFT/B3LYP和HF方法优化了2,70-(乙烯基)-二-8-羟基喹啉的构型,计算了该化合物的电子亲合势、电离势,利用ZINDO半经验方法和含时密度泛函方法(TD-DFT)计算了吸收光谱的数值,用CIS方法优化了第一激发单态并在此基础上计算了发射光谱,当考虑溶剂化效应后,实验光谱与计算光谱符合得相当好. 通过分析能量与光谱数值,该化合物的电子传输能力强于8-羟基喹啉,吸收光谱和发射光谱发生红移. 通过分子内重组能的计算,三-2,70-(乙烯基)-二-8-羟基喹啉铝(Albiq3)的电子传输性能比三-8-羟基喹啉铝的差,比较两配合物的发射光谱,Albiq3的最大发射波长红移.
关键词:  2,70-(乙烯基)-二-8-羟基喹啉,吸收光谱,发射光谱,密度泛函理论
DOI:10.1088/1674-0068/21/03/263-269
分类号: