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