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首頁 > 期刊 > 自然科學(xué)與工程技術(shù) > 工程科技I > 化學(xué) > 結(jié)構(gòu)化學(xué) > Crystal Structure, DFT and Electrochemical Property of a Novel C3-symmetrical 1,3,5-Tri(9-ethyl-6-nitrocarbazol-3-yl) Benzene 【正文】

Crystal Structure, DFT and Electrochemical Property of a Novel C3-symmetrical 1,3,5-Tri(9-ethyl-6-nitrocarbazol-3-yl) Benzene

董金龍; 文斌; 王松; 宋珍; 任建國; 趙三虎 Department; of; Chemistry; Taiyuan; Normal; University; Jinzhong030619; China; School; of; Chemistry; and; Chemical; Engineering; Shanxi; University; Taiyuan030006; China; Department; of; Chemistry; Xinzhou; Teachers; University; Xinzhou034000; China
  • molecule
  • crystal
  • structure
  • dft
  • tg

摘要:A novel C3-symmetrical molecule, 1,3,5-tri(9-ethyl-6-nitrocarbazol-3-yl) benzene(IV), was synthesized and characterized by 1 H NMR, 13 C NMR and UV-vis spectroscopy, elemental analyses and X-ray single crystal diffraction analysis. For this complex: C48 H36 N6 O6, Mr = 792.83, triclinic system, space group P1, a = 11.568(6), b = 13.158(7), c = 17.856(10) ?, α = 95.419(9), β = 107.345(8), γ = 114.682(8)o, V = 2281(2) ?3, Z = 2, Dc = 1.154 g/cm3, λ = 0.71073 ?, F(000) = 828, S = 1.083, R = 0.0836 and wR = 0.1926 for 3304 observed reflections with I > 2ζ(I). The compound possesses good thermal stability with the decomposition temperature(Td) of 265 ℃. The absorption and emission spectra show that the compound can emit blue light in CHCl3, and the quantum yield of compound IV in EtOH was 0.66. Furthermore, the electrochemical properties of compound IV were also studied by cyclic voltammetry(CV) method, and the results correspond to the data of theoretical calculation by the Gaussian 09 software.

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主管單位:中國科學(xué)院;主辦單位:中國科學(xué)院福建物質(zhì)結(jié)構(gòu)研究所(福州市閩侯上街高新區(qū)海西園,中國科學(xué)院海西研究院);中國化學(xué)會

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