TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Polymorphism and Intramolecular Proton Transfer in Fluoroquinolone Compounds

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Sivut2117-2122
JulkaisuJournal of Fluorescence
Vuosikerta21
Numero6
DOI - pysyväislinkit
TilaJulkaistu - 2011
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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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