On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes.

摘要: We have simulated the optical properties of Aza-Boron-dipyrromethene (Aza-BODIPY) dyes and, more precisely, 0-0 energies as well shape both absorption and fluorescence bands, thanks to computation vibronic couplings. To this end, time-dependent density functional theory (TD-DFT) calculations been carried out with a systematic account vibrational solvent effects. In first step, we assessed different atomic basis sets, panel global range-separated hybrid functionals models (linear-response, corrected linear-response, state-specific). way, defined an accurate yet efficient protocol for these dyes. second stage, several simulations investigate acidochromic complexation effects, impact side groups on topology bands. each case, is able accurately reproduce experimental results proposed consequently useful design new featuring improved properties.