Evaluating charge transfer in epicocconone analogues: toward a targeted design of fluorophores

Through-space charge transfers upon photon absorption in aminated epicocconone analogues, which serve as promising proteins markers, are investigated within time-dependent density functional theory using total densities differences and various point-charge models (with a special emphasis on Bader's atoms-in-molecules theory). In particular, the distances and the amounts of charge transfer, as well as the transition dipole moments, are discussed from a methodological point of view, and their values are subsequently linked with the chemical structures of these efficient fluorophores. Finally, on the basis of these theoretical findings, several hints for the future improvement of the photochemical properties of these analogues are advanced.