一种芘基查尔酮衍生物的合成和理论研究

Synthesis and Theoretical Study of a Pyren-yl Chalcone Derivative

合成一种新型查尔酮衍生物:1-(芘-1-基)-3-(6-甲氧基-吡啶-3-基)-2-丙烯-1-酮,经红外光谱(IR)、核磁共振谱(1H NMR,13C NMR)表征其结构;测定了紫外吸收光谱(UV)、荧光发射光谱(F em)、差示扫描量热和热重(DSC/TG)曲线;运用密度泛函理论计算了它的分子轨道能量和极化率,给出了几何结构、最高占据分子轨道(HOMO)和最低空分子轨道(LUMO)的电子云图.结果表明,分子轨道间的能隙(ΔELUMO-HOMO)较小,分子的极化率较大,分子内存在电荷转移现象,该化合物可作为非线性光学候选材料.

A new chalcone derivative,1-(pyren-1-yl)-3-(6-methoxy-pyridin-3-yl)-2-propylene-1-one is synthesized and its structure is characterized by infrared spectroscopy(IR)and nuclear magnetic resonance spectroscopy(1H NMR and 13C NMR).The ultraviolet absorption spectroscopy(UV),fluorescence emission spectroscopy(Fem),differential scanning calorimetry and thermogravimetric(DSC/TG)curves are also measured.The molecular orbital energy and polarizability are calculated by density functional theory.The geometrical structure,the highest occupied molecular orbital(HOMO)and the lowest altitude molecular orbital(LUMO)electron cloud are given.The results show that the energy gap between molecular orbitals(ΔELUMO-HOMO)is small,the polarizability of the molecule is high,and the charge transfer phenomenon exists in the molecule.The compound can be used as a candidate material for nonlinear optics.