title: Polymorphism and intramolecular proton transfer in fluoroquinolone compounds.
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 S(1)*-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.
authors.affiliation: Department of Chemistry, University of Turku, FI-20014 Turku, Finland.
authors.forename: Anna V
authors.initials: AV
authors.lastname: Polishchuk
authors.forename: Emilya T
authors.initials: ET
authors.lastname: Karaseva
authors.forename: Tatyna B
authors.initials: TB
authors.lastname: Emelina
authors.forename: Oana
authors.initials: O
authors.lastname: Cramariuc
authors.forename: Vladimir E
authors.initials: VE
authors.lastname: Karasev
mesh_terms: D024841:Fluoroquinolones / Q000737:chemistry*; D049449:Luminescence; D011522:Protons; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet; D013059:Spectrum Analysis, Raman
chemical_list: D024841:Fluoroquinolones; D011522:Protons