Responsive mechanism of three novel hypochlorous acid fluorescent probes and solvent effect on their sensing performance

Optical properties and responsive mechanisms of three newly synthesized fluorescent probes for hypochlorous acid(HOCl) are investigated by employing time-dependent density functional theory. The computational results show that the absorption and emission properties of these probes change obviously when they react with hypochlorous acid. It is found that the probe FHZ has the best performance according to the probing behavior. Moreover, the responsive mechanisms of the probes are studied by analyzing the distributions of molecular orbitals and charge transfer, which are shown as the photoninduced electron transfer(PET) for FHZ and the intramolecular charge transfer(ICT) for the other two probes. Specially,solvent effect on optical properties of the probe FHZ before and after reaction is studied within the polarizable continuum model(PCM). It is shown that performance of the probe depends crucially on the solvent polarity. Our computational results agree well with the experimental measurement, and provide information for design of efficient two-photon fluorescent probes.     

二维过渡金属硫族化合物中的缺陷和相关载流子动力学的研究进展

原子级厚度的单层或者少层二维过渡金属硫族化合物因其独特的物理特性而被寄希望成为下一代光电子器件的重要组成部分.然而,二维材料的缺陷在很大程度上影响着材料的性质.一方面,缺陷的存在降低了材料的荧光量子效率、载流子迁移率等重要参数,影响了器件的性能.另一方面,合理地调控和利用缺陷催生了单光子源等新的应用,因此,表征、理解、...