Understanding Antioxidant Abilities of Dihydroxybenzenes: Local and Global Electron Transfer Properties
Priyanka Chauhan,
Gururaj Kudur Jayaprakash,
Isha Soni,
Mamta Sharma,
Juan Pablo Mojica-Sànchez,
Shashanka Rajendrachari,
Praveen Naik
Affiliations
Priyanka Chauhan
School of Biological and Environmental Sciences, Shoolini University, Solan 173229, India
Gururaj Kudur Jayaprakash
Laboratory of Quantum Electrochemistry, School of Advacned Chemical Sciences, Shoolini University, Solan 173229, India
Isha Soni
Laboratory of Quantum Electrochemistry, School of Advacned Chemical Sciences, Shoolini University, Solan 173229, India
Mamta Sharma
Department of Botany, Sardar Patel University, Mandi 175001, India
Juan Pablo Mojica-Sànchez
Tecnològico Nacional de México, Instituto Tecnologico José Mario Molina Pasquel y Henríquez Unidad Académica Tamazula, Carretera Tamazula-Santa Rosa No. 329, Tamazula de Gordiano 49650, Mexico
Shashanka Rajendrachari
Department of Metallurgical and Materials Engineering, Bartin University, 74100 Bartin, Turkey
Praveen Naik
Department of Chemistry, Nitte Meenakshi Institute of Technology, Bangalore 560064, India
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 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.
