Preparation,Structure,Fluorescence,Semiconductor Properties and TDDFT Calculation of a Mononuclear Zinc Complex with Mixed Ligands

作     者：LI Jia SHI Lian-Shui YI Xiu-Guang FANG Xiao-Niu GUO Ting LI Yong-Xiu 李佳;石连水;易绣光;方小牛;郭婷;李永绣

作者机构：School of Chemistry and Chemical EngineeringJinggangshan UniversityJi'an 343009China School of ChemistryNanchang UniversityNanchang 330000China School of StomatologyNanchang UniversityThe Key Laboratory of Oral BiomedicineNanchang 330000China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2020年第39卷第3期

页      面：551-558,379页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(51363009) Jiangxi Provincial Department of Education’s Item of Science and Technology&Higher Education and Teaching Reform(GJJ160745,GJJ170652,JXJG-17-9-14) Jiangxi Provincial Health Planning Commission’s Item of Science and Technology(20194083) Doctoral Research Start up Foundation of Jinggangshan University(JZB1321,JZB1905) 

主　　题：crystal structure photoluminescence semiconductor TDDFT LLCT 

摘      要：A novel zinc complex[ZnL(bipy)(H2O)]×H2O with mixed ligands of 3-hydroxy-2-methylquinoline-4-carboxylic acid(HL)and bipy(bipy=2,2 -bipyridine)was synthesized by solvothermal reaction and its crystal structure was determined by single-crystal X-ray diffraction *** title compound crystallizes in the orthorhombic system of Pbca space group,and exists as an isolated mononuclear *** intermolecular hydrogen bonds and strongπ…πstacking interactions form a three-dimensional(3-D)supramolecular ***-state photoluminescence spectrum reveals that it shows an emission in the blue region of the light ***-dependent density functional theory(TDDFT)calculations reveal that this emission can be attributed to ligand-to-ligand charge transfer(LLCT).Solid-state diffuse reflectance data show that there is a narrow optical band gap of 1.83 eV.