{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,24]],"date-time":"2026-03-24T11:53:34Z","timestamp":1774353214753,"version":"3.50.1"},"reference-count":36,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T00:00:00Z","timestamp":1682467200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Department of Sciences and Technology SERB-TARE","award":["SQUID-1989-GJ-4973"],"award-info":[{"award-number":["SQUID-1989-GJ-4973"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>In the current work, globally based on Koopmans\u2019 approximation, local electron transport characteristics of dihydroxybenzenes have been examined using the density functional theory for understanding their antioxidant activity. Our experimental and theoretical studies show that hydroquinone has better antioxidant activities when compared to resorcinol and catechol. To identify the antioxidant sites for each dihydroxybenzene molecule, an average analytical Fukui analysis was used. The typical Fukui analytical results demonstrate that dihydroxybenzene oxygen atoms serve as antioxidant sites. The experimental and theoretical results are in good agreement with each other; therefore, our results are reliable.<\/jats:p>","DOI":"10.3390\/computation11050088","type":"journal-article","created":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T05:23:35Z","timestamp":1682486615000},"page":"88","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Understanding Antioxidant Abilities of Dihydroxybenzenes: Local and Global Electron Transfer Properties"],"prefix":"10.3390","volume":"11","author":[{"given":"Priyanka","family":"Chauhan","sequence":"first","affiliation":[{"name":"School of Biological and Environmental Sciences, Shoolini University, Solan 173229, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0681-7815","authenticated-orcid":false,"given":"Gururaj Kudur","family":"Jayaprakash","sequence":"additional","affiliation":[{"name":"Laboratory of Quantum Electrochemistry, School of Advacned Chemical Sciences, Shoolini University, Solan 173229, India"},{"name":"Department of Chemistry, Nitte Meenakshi Institute of Technology, Bangalore 560064, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6850-8607","authenticated-orcid":false,"given":"Isha","family":"Soni","sequence":"additional","affiliation":[{"name":"Laboratory of Quantum Electrochemistry, School of Advacned Chemical Sciences, Shoolini University, Solan 173229, India"}]},{"given":"Mamta","family":"Sharma","sequence":"additional","affiliation":[{"name":"Department of Botany, Sardar Patel University, Mandi 175001, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2561-9689","authenticated-orcid":false,"given":"Juan Pablo","family":"Mojica-S\u00e0nchez","sequence":"additional","affiliation":[{"name":"Tecnol\u00f2gico Nacional de M\u00e9xico, Instituto Tecnologico Jos\u00e9 Mario Molina Pasquel y Henr\u00edquez Unidad Acad\u00e9mica Tamazula, Carretera Tamazula-Santa Rosa No. 329, Tamazula de Gordiano 49650, Mexico"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6705-763X","authenticated-orcid":false,"given":"Shashanka","family":"Rajendrachari","sequence":"additional","affiliation":[{"name":"Department of Metallurgical and Materials Engineering, Bartin University, 74100 Bartin, Turkey"}]},{"given":"Praveen","family":"Naik","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Nitte Meenakshi Institute of Technology, Bangalore 560064, India"}]}],"member":"1968","published-online":{"date-parts":[[2023,4,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"503","DOI":"10.1080\/10799893.2022.2044860","article-title":"QSAR study of antituberculosis activity of oxadiazole derivatives using DFT calculations","volume":"42","author":"Hosseini","year":"2022","journal-title":"J. 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