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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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Principais autores: Priyanka Chauhan, Gururaj Kudur Jayaprakash, Isha Soni, Mamta Sharma, Juan Pablo Mojica-Sànchez, Shashanka Rajendrachari, Praveen Naik
פורמט: Artigo
שפה:Inglês
יצא לאור: MDPI AG 2023-04-01
סדרה:Computation
נושאים:
quantum chemical descriptors
analytical Fukui
DFT
antioxidant
גישה מקוונת:https://www.mdpi.com/2079-3197/11/5/88
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