Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach

The following article discusses the antioxidant properties of mandelic acid and its hydroxy and methoxy derivatives. The antioxidant capacity of these compounds is determined by DPPH, FRAP, CUPRAC and ABTS. The mechanisms underlying the antioxidant properties are described by BDE, IP, PDE, ETE and P...

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Autores principales: Parcheta, Monika, Świsłocka, Renata, Świderski, Grzegorz, Matejczyk, Marzena, Lewandowski, Włodzimierz
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9369768/
https://www.ncbi.nlm.nih.gov/pubmed/35955349
http://dx.doi.org/10.3390/ma15155413
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author Parcheta, Monika
Świsłocka, Renata
Świderski, Grzegorz
Matejczyk, Marzena
Lewandowski, Włodzimierz
author_facet Parcheta, Monika
Świsłocka, Renata
Świderski, Grzegorz
Matejczyk, Marzena
Lewandowski, Włodzimierz
author_sort Parcheta, Monika
collection PubMed
description The following article discusses the antioxidant properties of mandelic acid and its hydroxy and methoxy derivatives. The antioxidant capacity of these compounds is determined by DPPH, FRAP, CUPRAC and ABTS. The mechanisms underlying the antioxidant properties are described by BDE, IP, PDE, ETE and PA calculation method values and referenced to experimental data. Thermochemistry, HOMO/LUMO energies, dipole moments, charge distribution, IR, RAMAN, NMR frequencies, binding lengths and angles were calculated using the B3LYP method and the 6-311++G(d,p) basis set. The structure of mandelic acid and its derivatives was determined experimentally using IR and RAMAN spectroscopy.
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spelling pubmed-93697682022-08-12 Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach Parcheta, Monika Świsłocka, Renata Świderski, Grzegorz Matejczyk, Marzena Lewandowski, Włodzimierz Materials (Basel) Article The following article discusses the antioxidant properties of mandelic acid and its hydroxy and methoxy derivatives. The antioxidant capacity of these compounds is determined by DPPH, FRAP, CUPRAC and ABTS. The mechanisms underlying the antioxidant properties are described by BDE, IP, PDE, ETE and PA calculation method values and referenced to experimental data. Thermochemistry, HOMO/LUMO energies, dipole moments, charge distribution, IR, RAMAN, NMR frequencies, binding lengths and angles were calculated using the B3LYP method and the 6-311++G(d,p) basis set. The structure of mandelic acid and its derivatives was determined experimentally using IR and RAMAN spectroscopy. MDPI 2022-08-05 /pmc/articles/PMC9369768/ /pubmed/35955349 http://dx.doi.org/10.3390/ma15155413 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Parcheta, Monika
Świsłocka, Renata
Świderski, Grzegorz
Matejczyk, Marzena
Lewandowski, Włodzimierz
Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach
title Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach
title_full Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach
title_fullStr Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach
title_full_unstemmed Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach
title_short Spectroscopic Characterization and Antioxidant Properties of Mandelic Acid and Its Derivatives in a Theoretical and Experimental Approach
title_sort spectroscopic characterization and antioxidant properties of mandelic acid and its derivatives in a theoretical and experimental approach
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9369768/
https://www.ncbi.nlm.nih.gov/pubmed/35955349
http://dx.doi.org/10.3390/ma15155413
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