Polymorphism and Intramolecular Proton Transfer in Fluoroquinolone Compounds |
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Authors: | Anna V. Polishchuk Emilya T. Karaseva Tatyna B. Emelina Oana Cramariuc Vladimir E. Karasev |
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Affiliation: | (1) Department of Chemistry, University of Turku, FI-20014 Turku, Finland;(2) Institute of Chemistry, Far-Eastern Branch of the Russian Academy of Sciences, pr. 100-let Vladivostoku, 159, 690022 Vladivostok, Russia;(3) Department of Physics, Tampere University of Technology, PO Box 692, FIN-33101 Tampere, Finland; |
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Abstract: | Electronic absorption, luminescence, IR and Raman spectra of polymorphous forms of fluoroquinolones were investigated. Assignment of the band maxima due to π→π* and n→π* electronic transitions were done. The structural changes are responsible for the absorption band modifications. One-electron transitions in the long wavelength region, excitation wavelengths, oscillator strengths and involved molecular orbitals for the zwitter-ionic and cationic protonated forms for different fluoroquinolones were calculated with quantum-chemical and molecular dynamic methods. The electron density redistributions on the FQs separate fragments during the photoexcitation to the S1*-state were carry out by Mulliken calculations. It was shown that the degree of neutral and zwitter-ion FQs penetration through the bacterium membrane is different. |
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