Synthesis, Crystal Structure and Optical Prosperities of a Carboxylic Acid Functionalized Carbazole Derivative

YANG Li; ZHU Shu-Juan; BAI Xiang-Yang; ZHANG Jun; XU Xian-Yun; KONG Lin

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Synthesis, Crystal Structure and Optical Prosperities of a Carboxylic Acid Functionalized Carbazole Derivative

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A novel carbazole derivative 2-cyano-3-(9-ethyl-9H-carbazol-3-yl)-acrylic acid ethyl ester(L) was designed and synthesized through Vilsmeier and Knoevenagelreactions, which was characterized by FT-IR, ~1H NMR and13 C NMR spectra. The crystal of L crystallizes in the monoclinic system, space group P21/c with a = 10.8298(15), b = 13.4660(19), c = 15.4358(16) ?, β = 131.214(6)o, V = 1693.4(4) ?~3, Z = 4, Dc = 1.249 g/cm^3, Mr = 318.36, μ = 0.082 mm-1, F(000) = 672, completeness to theta was 99.9% and GOOF = 1.091.Rint = 0.0338, R(I >2σ(I)) = 0.0631, w R(I > 2σ(I)) = 0.1861, R(all data) = 0.1027 andw R(all data) = 0.2105. There were three types of weak intermolecular interactions(C(8)–H(8)···N(2), C(14)–H(14)···O(2) and C(20B)– H(20B)···π)among the adjacent molecules to construct a three-dimensional single crystal. The UV-Vis spectra, fluorescence emission and time-dependent density functional theory(TD-DFT) calculation of L were studied and the results revealedthe existence of intramolecular charge transfer(ICT) process of L molecule. The optical properties indicated that it can be used as a potential candidate in the application oforganic light emitting diodes(OLEDs).

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《结构化学》 |2017年第1期|175-181|共7页
作者
YANG Li; ZHU Shu-Juan; BAI Xiang-Yang; ZHANG Jun; XU Xian-Yun; KONG Lin;
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College of Chemistry & Chemical Engineering, AnhuiUniversity, Hefei 230601, China;

College of Chemistry & Chemical Engineering, AnhuiUniversity, Hefei 230601, China;

College of Chemistry & Chemical Engineering, AnhuiUniversity, Hefei 230601, China;

College of Chemistry & Chemical Engineering, AnhuiUniversity, Hefei 230601, China;

College of Chemistry & Chemical Engineering, AnhuiUniversity, Hefei 230601, China;

College of Chemistry & Chemical Engineering, AnhuiUniversity, Hefei 230601, China;

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Synthesis, Crystal Structure and Optical Prosperities of a Carboxylic Acid Functionalized Carbazole Derivative

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