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

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-1 H-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) [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.