| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1236277 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2006 | 6 Pages |
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 Ï-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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
M. Makowska-Janusik, I.V. Kityk,