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

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

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.

• Jezik: Angleški jezik
• Ključne besede: DFT, inversion theory leveling, antioxidants, thermodynamics, antioxidant activity, phenol
• Vrsta gradiva: Članek v reviji
• Tipologija: 1.01 - Izvirni znanstveni članek
• Organizacija: BF - Biotehniška fakulteta ; FKKT - Fakulteta za kemijo in kemijsko tehnologijo
• Status publikacije: Objavljeno
• Različica publikacije: Objavljena publikacija
• Leto izida: 2023
• Št. strani: 15 str.
• Številčenje: Vol. 12, iss. 2, art. 282
• PID: 20.500.12556/RUL-145904
• UDK: 547.56:544.3
• ISSN pri članku: 2076-3921
• DOI: 10.3390/antiox12020282
• COBISS.SI-ID: 139756803
• Datum objave v RUL: 17.05.2023

Gradivo je del revije

• Naslov: Antioxidants
• Skrajšan naslov: Antioxidants
• Založnik: MDPI
• ISSN: 2076-3921
• COBISS.SI-ID: 522976025

Licence

• Licenca: CC BY 4.0, Creative Commons Priznanje avtorstva 4.0 Mednarodna
• Povezava: http://creativecommons.org/licenses/by/4.0/deed.sl
• Opis: To je standardna licenca Creative Commons, ki daje uporabnikom največ možnosti za nadaljnjo uporabo dela, pri čemer morajo navesti avtorja.

Sekundarni jezik

• Jezik: Slovenski jezik
• Ključne besede: DFT, izravnava teorije inverzije, antioksidanti, termodinamika, antioksidativna aktivnost, fenoli

Projekti

• Financer: ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
• Številka projekta: P1-0230
• Naslov: Organska kemija: sinteza, struktura in aplikacija

• Financer: ARRS - Agencija za raziskovalno dejavnost Republike Slovenije
• Številka projekta: P4-0121
• Naslov: Biokemijska in biofizikalno-kemijska karakterizacija naravnih snovi