title: 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.
authors.affiliation: Chemical Department, Silesian University of Technology, Strzody 9, Gliwice, Poland.
authors.forename: W
authors.initials: W
authors.lastname: Kuznik
authors.forename: J
authors.initials: J
authors.lastname: Ebothe
authors.forename: I V
authors.initials: IV
authors.lastname: Kityk
authors.forename: K J
authors.initials: KJ
authors.lastname: Plucinski
authors.forename: E
authors.initials: E
authors.lastname: Gondek
authors.forename: P
authors.initials: P
authors.lastname: Szlachcic
authors.forename: T
authors.initials: T
authors.lastname: Uchacz
authors.forename: P
authors.initials: P
authors.lastname: Armatys
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D011720:Pyrazoles / Q000737:chemistry*; D011804:Quinolines / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet
chemical_list: C498099:1H-pyrazolo(3,4-b)quinoline; D011720:Pyrazoles; D011804:Quinolines; D012997:Solvents