TD-DFT/IEFPCM determination of the absorption and emission spectra of DABCYL

Abstract

A combination of time-dependent density functional theory (TD-DFT) and the integral equation formalism polarizable continuum model (IEFPCM) was applied to study the ground state and excited state geometries, and the electronic absorption and emission spectra of DABCYL. The obtained absorption and emission spectra in aqueous solution are well reproduced at the PBE1PBE(IEFPCM)/6–31 G(d,p) level, with excellent agreement compared with experimental results.