引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1618次   下载 1109 本文二维码信息
码上扫一扫!
分享到: 微信 更多
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
Author NameAffiliationE-mail
Hui-xue Li¤ Biochemical College of Tianshui Normal University, Tianshui 741000 China College of Chemical Engineering, Northwest Normal University, Lanzhou 730070 China li_hx2001@126.com 
Su-juan Pan Biochemical College of Tianshui Normal University, Tianshui 741000 China College of Chemical Engineering, Northwest Normal University, Lanzhou 730070 China  
Xiao-feng Wang Biochemical College of Tianshui Normal University, Tianshui 741000 China College of Chemical Engineering, Northwest Normal University, Lanzhou 730070 China  
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
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: