Understanding Antioxidant Abilities of Dihydroxybenzenes: Local and Global Electron Transfer Properties

In the current work, globally based on Koopmans’ 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 bette...

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Autori principali:	Priyanka Chauhan, Gururaj Kudur Jayaprakash, Isha Soni, Mamta Sharma, Juan Pablo Mojica-Sànchez, Shashanka Rajendrachari, Praveen Naik
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	MDPI AG 2023-04-01
Serie:	Computation
Soggetti:	quantum chemical descriptors analytical Fukui DFT antioxidant
Accesso online:	https://www.mdpi.com/2079-3197/11/5/88
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