« Predicting the modulation of UV–vis absorption and emission of mono-substituted pyrido[2,3,4-kl]acridines by electronic density variations analysis » published in Computational and Theoretical Chemistry

Abstract :

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.

« Predicting the modulation of UV–vis absorption and emission of mono-substituted pyrido[2,3,4-kl]acridines by electronic density variations analysis » Martin Tiano, Chloé Courdurie and Pauline Colinet  Computational and Theoretical Chemistry 2022, 1213, 113733 DOI:10.1016/j.comptc.2022.113733 

also available on ChemRxiv : DOI 10.26434/chemrxiv-2021-5dblp-v2