The invalidity of the photo-induced electron transfer mechanism for fluorescein derivatives†
Abstract
The ground and excited state geometries, the excitation and emission energies for a series of fluorescein derivatives in aqueous solutions have been investigated using time-dependent density functional theory (TD-DFT) with B3LYP and a long-range corrected CAM-B3LYP functional. The RI-CC2 method was employed to confirm the CAM-B3LYP results. As far as we know, the excited state geometries for a series of fluorescein derivatives were optimized for the first time, and the conformational changes upon photoexcitation were discussed. Importantly, the previous proposed photo induced