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Antioxidants
Volume 12
Issue 2
10.3390/antiox12020282
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Article

Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol

by
Nikola Stamenković
1,*,
Janez Cerkovnik
2,* and
Nataša Poklar Ulrih
1,*
1
Department of Food Science and Technology, Biotechnical Faculty, University of Ljubljana, 1000 Ljubljana, Slovenia
2
Department of Chemistry and Biochemistry, Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000 Ljubljana, Slovenia
*
Authors to whom correspondence should be addressed.
Antioxidants 2023, 12(2), 282; https://doi.org/10.3390/antiox12020282
Submission received: 2 December 2022 / Revised: 13 January 2023 / Accepted: 18 January 2023 / Published: 27 January 2023
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Abstract

Antioxidants are various types of compounds that represent a link between biology and chemistry. With the development of theoretical and computational methods, antioxidants are now being studied theoretically. Here, a novel method is presented that aims to reduce the estimated wall times for DFT calculations that result in the same or higher degree of accuracy in the second derivatives over energy than is the case with the regular computational route (i.e., optimizing the reaction system at a lower model and then recalculating the energies at a higher level of theory) by applying the inversion of theory level to the universal chemical scavenger model, i.e., phenol. The resulting accuracy and wall time obtained with such a methodological setup strongly suggest that this methodology could be generally applied to antioxidant thermodynamics for some costly DFT methods with relative absolute deviation.
Keywords: DFT; inversion theory leveling; antioxidants; thermodynamics; antioxidant acitivity; phenol DFT; inversion theory leveling; antioxidants; thermodynamics; antioxidant acitivity; phenol

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MDPI and ACS Style

Stamenković, N.; Cerkovnik, J.; Poklar Ulrih, N. Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol. Antioxidants 2023, 12, 282. https://doi.org/10.3390/antiox12020282

AMA Style

Stamenković N, Cerkovnik J, Poklar Ulrih N. Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol. Antioxidants. 2023; 12(2):282. https://doi.org/10.3390/antiox12020282

Chicago/Turabian Style

Stamenković, Nikola, Janez Cerkovnik, and Nataša Poklar Ulrih. 2023. "Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol" Antioxidants 12, no. 2: 282. https://doi.org/10.3390/antiox12020282

APA Style

Stamenković, N., Cerkovnik, J., & Poklar Ulrih, N. (2023). Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol. Antioxidants, 12(2), 282. https://doi.org/10.3390/antiox12020282

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