Modelling of UV-molecular spectra of several bis-pyrazolopyridines derivatives.
Quantum chemical simulations of UV-absorption spectra in substituted bis-pyrazolopyridines were done. As a theoretical tool time dependent density functional theory (TDDFT) method with Vosko-Wilk-Nusair parameterisation was applied. Comparison of the theoretically simulated UV-absorption spectra with experimental data was performed. Crucial role of pi-conjugated bonds within the backside phenyl rings is demonstrated. Physical insight of the several observed discrepancies between the calculations and experimental data is discussed. A comparison of the TDDFT and several semi-empirical approaches is given.
Institute of Physics, J. Dlugosz University Czestochowa, Al Armii Krajowej 13/15, PL 42201 Czestochowa, Poland.
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Makowska-Janusik
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Kityk
D008956:Models, Chemical; D015394:Molecular Structure; D011720:Pyrazoles / Q000737:chemistry*; D011725:Pyridines / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet
D011720:Pyrazoles; D011725:Pyridines; C118531:pyrazolopyridine