Physicochemical Characterization of the Loganic Acid–IR, Raman, UV-Vis and Luminescence Spectra Analyzed in Terms of Quantum Chemical DFT Approach

Molecules

Adam Zając¹  Lucyna Dymińska¹  Jacek Michalski¹  Alicja Z. Kucharska²  Wiktor Zierkiewicz³  Jerzy Hanuza⁴  Maciej Ptak⁴ 

[1] Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, 118–120 Komandorska str., 53-345 Wrocław, Poland;Department of Fruit, Vegetable and Plant Nutraceutical Technology, Wrocław University of Environmental and Life Sciences, 37 Chełmońskiego str., 51-630 Wrocław, Poland;Faculty of Chemistry, Wrocław University of Science and Technology, 27 Wybrzeże Wyspiańskiego str., 50-370 Wrocław, Poland;Institute of Low Temperature and Structure Research, 2 Okólna str., 50-422 Wrocław, Poland;

关键词: loganic acid;    molecular structure;    IR;    Raman spectra;    UV-Vis measurements;    luminescence;   

DOI  :  10.3390/molecules26227027

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown