The structure of 3-acetyl-8-methoxy-coumarin （AMC） was verified by single-crystal X-ray crystallography. It crystallizes in monoclinic, space group C2/c with a=15.073（3）, b=13.068（3）, c=11.549（2）, β=119.92（3）o, V=1971.7（7）3 , Z=8, F（000）=912, D c=1.470 Mg/m3 , Mr=218.20, μ=0.111 mm-1 , the final R=0.0340 and wR=0.0968 for 1446 observed reflections with I 〉 2σ（I）. The UV-vis absorption and fluorescence of AMC were discussed. The compound exhibits strong blue emission under ultraviolet light excitation. The molecular structure of AMC was optimized using density functional theory （DFT） at the B3LYP/6-31G（d） level, showing that the optimized geometer parameters are in good agreement with the experiment data. In addition, the HOMO and LUMO levels of AMC were deduced.
Two novel organic hole-transporting materials have been synthesized by combination of triphenylamines（TPA） viaπ-conjugated bonds using Wittig reaction.The structures were characterized by NMR,FT-IR and HRMS.The optical,electrochemical and thermal properties of the materials were studied in detail.The results show that these two compounds have blue emission,proper HOMO levels and high thermal stability.Furthermore,a quantum chemical calculation on electron distribution of the two compounds was performed, which suggests the current synthesized materials would be promising candidates for hole-transporting materials.
