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Updated: Aug 1, 2026

Molecular Beam Mass Spectrometry With Tunable Vacuum Ultraviolet (VUV) Synchrotron Radiation
Published on: October 30, 2012
Modelling of UV-molecular spectra of several bis-pyrazolopyridines derivatives
M Makowska-Janusik1, I V Kityk
1Institute of Physics, J. Dlugosz University Czestochowa, Al Armii Krajowej 13/15, PL 42201 Czestochowa, Poland.
Abstract:
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.
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