title: Application of spectroscopic methods for identification (FT-IR, Raman spectroscopy) and determination (UV, EPR) of quercetin-3-O-rutinoside. Experimental and DFT based approach.
abstract: Vibrational (FT-IR, Raman) and electronic (UV, EPR) spectral measurements were performed for an analysis of rutin (quercetin-3-O-rutinoside) obtained from Rutaofficinalis. The identification of rutin was done with the use of FT-IR and Raman spectra. Those experimental spectra were determined with the support of theoretical calculations based on a DFT method with the B3LYP hybrid functional and 6-31G(d,p) basis set. The application of UV and EPR spectra was found to be a suitable analytical approach to the evaluation of changes in rutin exposed to certain physicochemical factors. Differences in absorbance observed in direct UV spectra were used to monitor changes in the concentration of rutin in degraded samples. Spectra of electron paramagnetic resonance allowed studying the process of free-radical quenching in rutin following its exposure to light. The molecular electrostatic potential (MEP) and frontier molecular orbitals (LUMO-HOMO) were also determined in order to predict structural changes and reactive sites in rutin.
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780 Poznań, Poland.
authors.forename: Magdalena
authors.initials: M
authors.lastname: Paczkowska
authors.affiliation: Departament of Molecular Crystals, Institute of Molecular Physics Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań, Poland.
authors.forename: Kornelia
authors.initials: K
authors.lastname: Lewandowska
authors.affiliation: Departament of Molecular Crystals, Institute of Molecular Physics Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań, Poland.
authors.forename: Waldemar
authors.initials: W
authors.lastname: Bednarski
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780 Poznań, Poland.
authors.forename: Mikołaj
authors.initials: M
authors.lastname: Mizera
authors.affiliation: Department of Physical Chemistry and Metallurgy of Non-Ferrous Metals, AGH University of Science and Technology, al. Adama Mickiewicza 30, 30-059 Kraków, Poland; Department of Non-Ferrous Metals, AGH University of Science and Technology, al. Adama Mickiewicza 30, 30-059 Kraków, Poland.
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Podborska
authors.affiliation: PozLab sp.z.o.o, Poznan, Poland.
authors.forename: Anna
authors.initials: A
authors.lastname: Krause
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780 Poznań, Poland. Electronic address: jpiontek@ump.edu.pl.
authors.forename: Judyta
authors.initials: J
authors.lastname: Cielecka-Piontek
mesh_terms: D004578:Electron Spin Resonance Spectroscopy; D005960:Glucosides / Q000032:analysis*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D011794:Quercetin / Q000031:analogs & derivatives* / Q000032:analysis; D032105:Ruta / Q000737:chemistry*; D012431:Rutin / Q000032:analysis; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D005960:Glucosides; D012431:Rutin; D011794:Quercetin
keywords: DFT analysis; EPR; FT-IR; Raman; Rutin; UV