Key Laboratory of Opto-Electronic Technology and Intelligent Control (Lanzhou Jiaotong University), Ministry of Education, Lanzhou, Gansu, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Jan;75(1):325-9. doi: 10.1016/j.saa.2009.10.034. Epub 2009 Nov 12.
A new coumarin derivative, 3-(4-(anthracen-10-yl)phenyl)-benzo[5,6]coumarin, was synthesized and characterized by FT-IR, (1)H NMR, element analysis and single crystal X-ray crystallography. The dihedral angle of benzo[5,6]coumarin ring and phenyl group is 36.15 degrees, and the dihedral angle of phenyl group and anthracene skeleton is 89.37 degrees. The UV-vis absorption and photoluminescence of the compound were discussed. The result shown that the compound exhibits high fluorescence quantum yield (Phi(F)), large Stokes shift and green emission (508 nm). The molecular structure of the compound was optimized using density functional theory (DFT) at B3LYP/6-31G(d) level, and the HOMO and LUMO levels of the compound were deduced.
一种新的香豆素衍生物，3-(4-(蒽-10-基)苯基)-苯并[5,6]香豆素，通过傅里叶变换红外光谱（FT-IR）、（1）H 核磁共振、元素分析和单晶 X 射线晶体学进行了合成和表征。苯并[5,6]香豆素环和苯基之间的二面角为 36.15 度，苯基和蒽骨架之间的二面角为 89.37 度。讨论了化合物的紫外可见吸收和光致发光。结果表明，该化合物具有高荧光量子产率（Phi(F)）、大斯托克斯位移和绿色发射（508nm）。使用密度泛函理论（DFT）在 B3LYP/6-31G(d)水平下对化合物的分子结构进行了优化，并推导出了化合物的 HOMO 和 LUMO 能级。
