Crystal Structure and Photophysical Property of 9-(4-(5-(6-Methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl)phenyl)-9H-carbazole  

作　　者：HU Zhi-Min YU Rong-Min LU Can-Zhong 胡志敏;余荣民;卢灿忠(College of Science,North University of China,Taiyuan,Shanxi 0300051,China;State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China)

机构地区：[1]College of Science,North University of China,Taiyuan,Shanxi 0300051,China [2]State Key Laboratory of Structural Chemistry,Fujian Institute of Research on the Structure of Matter,Chinese Academy of Sciences,Fuzhou 350002,China

出　　处：《Chinese Journal of Structural Chemistry》2020年第10期1871-1876,1745,共7页结构化学（英文）

基　　金：the National Natural Science Foundation of China(51672271,21671190)。

摘　　要：X-ray single-crystal structure analysis,UV-Vis,and photoluminescent properties of organic compound,9-(4-(5-(6-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl)phenyl)-9H-carbazole(compound 1)were studied.Compound 1 crystallizes in monoclinic system,space group P2(1/c)with a=16.0434(9),b=17.920(1),c=8.3453(5)A,β=94.142(5)°,V=2393.0(2),Z=4,Mr=477.55,Dc=1.326 g/cm^3,F(000)=1000,μ=0.080 mm^–1,GOOF=1.025,the final R=0.0505 and wR=0.1226 for 4921 observed reflections with I>2σ(I).Compound 1 is a donor-acceptor type molecule,in which the carbazolyl group(cz)acts as an electron donor,and the group of 2-(1,3-diphenyl-1H-1,2,4-triazol-5-yl)-6-methylpyridine(MePyTz)as an electron acceptor.In methylene chloride,compound 1 exhibits deep blue luminescence with maximum at 440 nm,lifetime of 4.2 ns under N2 and quantum yield ofф=0.18 at room temperature.The experimental and computational results show that the emission of compound 1 originates from the lowest singlet excited state(S1)with charge transfer character.

关 键 词：organic donor-acceptor compound crystal structure photoluminescence DFT calculation 

分 类 号：O641.4[理学—物理化学] TN383.1[理学—化学]