Quantum chemical calculations of the adiabatic potential energy surface (PES) profiles for the studied molecules were carried out in the DFT approach using CAM-B3LYP functional, implemented in the GAMESS program package. As shown in , energy levels and related parameters can be estimated more accurately with M06-2X functional, so we tested all the obtained parameters using this functional. PES calculations included the localization of stationary structures and the determination of their type based on the analysis of normal vibrations. The 6-31 + G* basis set was used for BODIPY-NODs which do not contain iodine atoms, whereas SPK-DZP was used for others. The influence of "environment" was considered by the polarizable continuum model (PCM). Excited state calculations were carried out using TD-DFT method.