Citation: Zhi-Min HU, Rong-Min YU, Can-Zhong LU. 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[J]. Chinese Journal of Structural Chemistry, ;2020, 39(10): 1871-1876. doi: 10.14102/j.cnki.0254–5861.2011–2924 shu

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

Zhi-Min HU ^{a, b} ,
Rong-Min YU ^b,, ,
Can-Zhong LU ^b,,

a.
College of Science, North University of China, Taiyuan, Shanxi 0300051, China
b.
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

Corresponding author: Rong-Min YU, rongminyu@fjirsm.ac.cn Can-Zhong LU, czlu@fjirsm.ac.cn
Received Date: 28 June 2020
Accepted Date: 13 August 2020

Fund Project: the National Natural Science Foundation of China 51672271the National Natural Science Foundation of China 21671190

Figures(4)

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 P2₁/c with a = 16.0434(9), b = 17.920(1), c = 8.3453(5) Å, β = 94.142(5)°, V = 2393.0(2), Z = 4, M_r = 477.55, D_c = 1.326 g/cm³, 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 of ф = 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.
- organic donor-acceptor compound,
- crystal structure,
- photoluminescence,
- DFT calculation
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