TD-DFT Study on the Electronic Spectrum Properties of 2,7′-(Ethylene)-bis-8-hydroxyquinoline and Its Derivatives  

作　　者：李志锋 朱元成 袁焜 康敬万 

机构地区：[1]College of Life Science and Chemistry, Tianshui Normal University [2]Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University

出　　处：《Chinese Journal of Structural Chemistry》2008年第1期63-69,共7页结构化学（英文）

基　　金：Supported by the Foundation of Education Committee of Gansu Province (No. 0708-11);foundation of Tianshui Normal University (No. TSA0604)

摘　　要：The structures of 2,7＇-（ethylene）-bis-8-hydroxyquinoline and its derivatives were optimized at the ground states using ab initio HF and B3LYP methods. At the same time, the molecular structures of the first singlet excited state for 2,7＇-（ethylene）-bis-8-hydroxyqulnoline and its derivatives were optimized by CIS/6-31G（d）. The absorption and emission spectra based on the above structures were obtained by the time-dependent density functional theory （TD-DFT） by the B3LYP method with the 6-31G（d） basis set. The calculated results of luminescence originate from the electronic transition from the hydroxphenol ring of 8-hydroxyquinoline A to the pyridine ring of 8-hydroxyquinoline B. Their luminescence wave bands can be tuned by different substituents on the ligand of 8-hydroxyquinoline.The structures of 2,7＇-（ethylene）-bis-8-hydroxyquinoline and its derivatives were optimized at the ground states using ab initio HF and B3LYP methods. At the same time, the molecular structures of the first singlet excited state for 2,7＇-（ethylene）-bis-8-hydroxyqulnoline and its derivatives were optimized by CIS/6-31G（d）. The absorption and emission spectra based on the above structures were obtained by the time-dependent density functional theory （TD-DFT） by the B3LYP method with the 6-31G（d） basis set. The calculated results of luminescence originate from the electronic transition from the hydroxphenol ring of 8-hydroxyquinoline A to the pyridine ring of 8-hydroxyquinoline B. Their luminescence wave bands can be tuned by different substituents on the ligand of 8-hydroxyquinoline.

关 键 词：8-hydroxyquinolinolinato derivative electron spectrum excited state TD-DFT 

分 类 号：O621.2[理学—有机化学]