First Principle Study of Dopamine O-Quinone Photochemistry Behavior

Structures and photochemical properties regarding the electronic absorption and emission spectra as well as excited state radiative relaxation of dopamine o-quinone have been theoretically investigated in the framework of density functional theory (DFT) method and its time dependent form (TDDFT) considering the ωB97X-D and SOS-PBE-QIDH exchange-correlation functionals and def2-Tzvppbasis set. The role of the solvent environment on the photochemical properties of dopamine o- quinone were also analyzed. The adsorbed UV-Vis and fluores-cence emission spectra as well as the fluorescence radiation rate constant were compared with the experimental results, followed by the discussion about the origin of the spectral peaks seen in the experimental adsorption spectra.