Polymorphism and Intramolecular Proton Transfer in Fluoroquinolone Compounds
| Autor: | E. T. Karaseva, V. E. Karasev, A. V. Polishchuk, T. B. Emelina, Oana Cramariuc |
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| Rok vydání: | 2011 |
| Předmět: |
Electron density
Luminescence Spectrophotometry Infrared Sociology and Political Science Clinical Biochemistry Electronic structure Spectrum Analysis Raman Photochemistry Biochemistry symbols.namesake Molecular orbital Spectroscopy Chemistry Photoexcitation Clinical Psychology Atomic electron transition Absorption band Intramolecular force symbols Quantum Theory Spectrophotometry Ultraviolet Protons Raman spectroscopy Law Social Sciences (miscellaneous) Fluoroquinolones |
| Zdroj: | Journal of Fluorescence. 21:2117-2122 |
| ISSN: | 1573-4994 1053-0509 |
| DOI: | 10.1007/s10895-011-0912-5 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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