Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity

The antioxidative nature of chemicals is now routinely studied using computational quantum chemistry. Scientists are constantly proposing new approaches to investigate those methods, and the subject is evolving at a rapid pace. The goal of this review is to collect, consolidate, and present current...

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Bibliographic Details
Published inJournal of chemical information and modeling Vol. 62; no. 11; pp. 2639 - 2658
Main Author Spiegel, Maciej
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 13.06.2022
Subjects
Antioxidants
Electronic structure
Quantum chemistry
Review
Scavenging
Structural analysis
Thermochemistry
Trends
Antioxidants
weak interactions
density functional theory
electronic structure
computational chemistry
kinetics
thermochemistry
QM-ORSA
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Summary:The antioxidative nature of chemicals is now routinely studied using computational quantum chemistry. Scientists are constantly proposing new approaches to investigate those methods, and the subject is evolving at a rapid pace. The goal of this review is to collect, consolidate, and present current trends in a clear, methodical, and reference-rich manner. This paper is divided into several sections, each of which corresponds to a different stage of elaborations: preliminary concerns, electronic structure analysis, and general reactivity (thermochemistry and kinetics). The sections are further subdivided based on methodologies used. Concluding remarks and future perspectives are presented based on the remaining elements.
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ISSN:1549-9596
1549-960X
1549-960X
DOI:10.1021/acs.jcim.2c00104