Spectroscopy of fluoro derivatives of 1H-pyrazolo[3,4-b]quinoline in different solvants

To further improve the calculations a Polarizable Continuum Model (PCM) [1,2] was employed to simulate the influence of solvent polarity. It was used in both geometry optimization and spectra simulation. An attempt to find a correlation between the values of dipole moments and the spectral shifts was performed. The results were compared with experiment.