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

A novel C 3 -symmetrical molecule, 1,3,5-tri(9-ethyl-6-nitrocarbazol-3-yl) benzene (IV), was synthesized and characterized by H-1 NMR, C-13 NMR and UV-vis spectroscopy, elemental analyses and X-ray single crystal diffraction analysis. For this complex: C48H36N6O6, M-r = 792.83, triclinic system, space group P (1) over bar , a = 11.568(6), b = 13.158(7), c = 17.856(10) angstrom, alpha = 95.419(9), beta = 107.345(8), gamma = 114.682(8)degrees, V = 2281(2) angstrom(3), Z = 2, D-c = 1.154 g/cm(3), lambda = 0.71073 angstrom, F(000) = 828, S = 1.083, R = 0.0836 and wR = 0.1926 for 3304 observed reflections with I > 2 sigma(I). The compound possesses good thermal stability with the decomposition temperature (Td) of 265 C. 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.