3种卤化氟硼二吡咯染料的理论光谱计算

氟硼二吡咯(BODIPY)染料是一种新型的荧光染料,具备优良的光物理和光化学能性质,是近来化学研究的一个热点.通过密度泛函理论B3LYP/genecp的方法优化计算3种卤化BODIPY染料的分子结构,探讨了其分子结构与前线轨道、能量的关系.运用含时密度泛函理论(TD-DFT)计算它们在气相和溶液相中的吸收光谱.理论吸收光谱证实3种卤化BODIPY分子随着吸电子原子的增加及分子对称性的变化导致不同程度的红移,并且最大吸收峰均来自HOMO→LUMO(π→π*)跃迁.

Theoretical calculation of the spectra of three types of BODIPY dyes

BODIPY dyes,a kind of new fluorescent dyes,have excellent photophysical and photochemical properties,which are hot spots in recent chemistry research. In this paper,the molecular structures of three halogenated BODIPY dyes were optimized by the density-functional theory B3 LYP/genecp,and the relationships between the molecular structure and the frontier orbital and energy were discussed. The absorption spectra in the gas phase and solution phases were calculated by using the time-dependent density-functional theory(TD-DFT). The theoretical absorption spectra confirmed that the three halogenated BODIPY molecules resulted in different degrees of red shifts with the increase of electron-absorbing atoms and the change of molecular symmetry,and the maximum absorption peaks were from HOMO→LUMO(π→π*) transition.