摘要
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.
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.
基金
financially supported by National Natural Science Foundation of China (21176180)
