Inversion theory leveling as a new methodological approach to antioxidant thermodynamics : a case study on phenol

Stamenković, Nikola (author), Cerkovnik, Janez (author), Poklar Ulrih, Nataša (author)

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.

• Language: English
• Keywords: DFT, inversion theory leveling, antioxidants, thermodynamics, antioxidant activity, phenol
• Work type: Article
• Typology: 1.01 - Original Scientific Article
• Organization: BF - Biotechnical Faculty; FKKT - Faculty of Chemistry and Chemical Technology
• Publication status: Published
• Publication version: Version of Record
• Year: 2023
• Number of pages: 15 str.
• Numbering: Vol. 12, iss. 2, art. 282
• PID: 20.500.12556/RUL-145904
• UDC: 547.56:544.3
• ISSN on article: 2076-3921
• DOI: 10.3390/antiox12020282
• COBISS.SI-ID: 139756803
• Publication date in RUL: 17.05.2023

Record is a part of a journal

• Title: Antioxidants
• Shortened title: Antioxidants
• Publisher: MDPI
• ISSN: 2076-3921
• COBISS.SI-ID: 522976025

Licences

• License: CC BY 4.0, Creative Commons Attribution 4.0 International
• Link: http://creativecommons.org/licenses/by/4.0/
• Description: This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

• Language: Slovenian
• Keywords: DFT, izravnava teorije inverzije, antioksidanti, termodinamika, antioksidativna aktivnost, fenoli

Projects

• Funder: ARRS - Slovenian Research Agency
• Project number: P1-0230
• Name: Organska kemija: sinteza, struktura in aplikacija

• Funder: ARRS - Slovenian Research Agency
• Project number: P4-0121
• Name: Biokemijska in biofizikalno-kemijska karakterizacija naravnih snovi