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

Abstract

Theoretical simulations of UV-vis spectra for organic chromophores: 3-(4-fluorophenyl)-1,4-diphenyl-, 1-(4-fluorophenyl)-3,4-diphenyl- and 4-(4-fluorophenyl)-1,3-diphenyl-1H-pyrazolo[3,4-b]quinoline. Density Functional Theory 6-31G calculations were performed. The molecular geometry and UV-vis spectra were simulated with the time-dependent DFT calculations. Influence of number of occupied and excited states on the behavior of the spectra is explored. To further improve the calculations a Polarizable Continuum Model (PCM) 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.