Résumé
DFT and TD-DFT calculations were performed to rationalize the link between UV-Visible absorption and emission spectra and the nature and position of a substituent on the heteroaromatic pyrido[2,3,4-kl]acridine skeleton. By studying the variation of electronic density and atomic partial charges between the ground state and the first excited state, we describe here a quantitative protocol to predict the modulation of UV-Visible spectroscopic properties depending on the nature and the position of a substituent.