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Raman spectra of some fluoroquinolones: a theoretical study

Alexey V. Markin, Saratov State University

Abstract

This report presents the results of theoretical study of normal and surface-enhanced Raman spectra of several fluoroquinolones: levofloxacin, ciprofloxacin, enrofloxacin, perfloxacin, and norfloxacin. Density functional theory approach was used to perform the calculations. The neutral and (de)protonated forms of the fluoroquinolone molecules were used to simulate an influence of acidity/alkalinity of a media on electronic structure and the spectra of the molecules. The reactivity descriptors such as atom charges, condensed Fukui indices, and polarizability values were used to study electronic structure and to explain changes of the spectra after (de)protonation. Finally, the main similarities and differences in the spectra profiles are thoroughly analyzed and used to estimate possibility for simultaneous determination of the fluoroquinolones in biofluids using surface-enhanced Raman spectroscopy.
The work was supported by Russian Science Foundation (project 18-13-00081).

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Alexey V. Markin
Saratov State University
Russia

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