两种苯乙烯吡啶类配体光谱性质的理论研究

Theoretical Study on Spectral Properties of Two Styrylpyridine Ligands

采用密度泛函理论(DFT)在B3LYP/6-31G水平上对两种苯乙烯吡啶配体的结构进行了全优化,研究了分子的几何构型、电荷布居、单点能、振动光谱、吸收光谱及荧光光谱。这些分子有较好的平面性,为超共轭体系,有较强的荧光,随着取代基供电子能力的增加,荧光光谱红移。

The structures of two styrylpyridine ligands were fully optimized by density function theory （DFT） at the B3LYP/6-31G level. The geometry, charge population, single-point energy, infrared （IR）,ultraviolet （UV） and fluorescence （FL） spectra were studied. The calculation results suggest that these compounds with planar structures are hyperconjugation systems. The wavelength of the fluorescence spectra increases with the electron donating ability of the substituents.