Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach
Adam Zając,
Jacek Michalski,
Maciej Ptak,
Lucyna Dymińska,
Alicja Z. Kucharska,
Wiktor Zierkiewicz,
Jerzy Hanuza
Affiliations
Adam Zając
Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, 118–120 Komandorska str., 53-345 Wrocław, Poland
Jacek Michalski
Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, 118–120 Komandorska str., 53-345 Wrocław, Poland
Maciej Ptak
Institute of Low Temperature and Structure Research, 2 Okólna str., 50-422 Wrocław, Poland
Lucyna Dymińska
Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, 118–120 Komandorska str., 53-345 Wrocław, Poland
Alicja Z. Kucharska
Department of Fruit, Vegetable and Plant Nutraceutical Technology, Wrocław University of Environmental and Life Sciences, 37 Chełmońskiego str., 51-630 Wrocław, Poland
Wiktor Zierkiewicz
Faculty of Chemistry, Wrocław University of Science and Technology, 27 Wybrzeże Wyspiańskiego str., 50-370 Wrocław, Poland
Jerzy Hanuza
Institute of Low Temperature and Structure Research, 2 Okólna str., 50-422 Wrocław, Poland
The molecular structure and vibrational spectra of loganic acid (LA) were calculated using B3LYP density functional theory, the 6–311G(2d,2p) basis set, and the GAUSSIAN 03W program. The solid-phase FTIR and FT-Raman spectra of LA were recorded in the 100–4000 cm−1 range. The assignment of the observed bands to the respective normal modes was proposed on the basis of the PED approach. The stability of the LA molecule was considered using NBO analysis. The electron absorption and luminescence spectra were measured and discussed in terms of the calculated singlet, triplet, HOMO, and LUMO electron energies. The Stokes shift derived from the optical spectra was 20,915 cm−1.
