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.
Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére 76821 Mont St Aignan, Cedex, France.
Olga A
OA
Syzgantseva
Vincent
V
Tognetti
Agathe
A
Boulangé
Philippe A
PA
Peixoto
Stéphane
S
Leleu
Xavier
X
Franck
Laurent
L
Joubert
D001578:Benzopyrans / Q000138:chemical synthesis / Q000737:chemistry*; D003198:Computer Simulation; D004579:Electron Transport; D005456:Fluorescent Dyes / Q000138:chemical synthesis / Q000737:chemistry*; D005663:Furans / Q000138:chemical synthesis / Q000737:chemistry*; D007659:Ketones / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory
D001578:Benzopyrans; D005456:Fluorescent Dyes; D005663:Furans; D007659:Ketones; C477464:epicocconone