Absorption and emission spectra of 1,8-naphthalimide fluorophores: A PCM-TD-DFT investigation

With the help of Time Dependent-Density Functional Theory (TD-DFT), we evaluate the absorption and emission wavelengths of a group of 1,8-naphthalimide derivatives. For both phenomena, the impact of the bulk solvent effects have been modeled using the Polarizable Continuum Model (PCM). The main goal of this contribution is to gather insights regarding the accuracy of the PCM-TD-DFT protocol for modeling. fluorescence wavelengths. For the naphthalimide compounds considered in this paper, it turned out that the mean absolute deviations computed for the absorption (0.13 eV) and. fluorescence (0.16 eV) phenomena are similar, both being significantly reduced if a simple linear fit is performed. The inclusion of environmental effects in the model appears essential to ensure a valid description of the excited-state properties. (C) 2010 Elsevier B. V. All rights reserved.