Exploring the Antioxidant Activity of Thiaflavan Compounds: a Quantum Chemical Study

Douniazed Hannachi (1, 2) , Nour El Houda Amrane (1) , Lynda Merzoud (3) , Henry Chermette (3)

1 UFAS1 - Université Ferhat-Abbas Sétif 1 [Sétif]
2 Département de Chimie
3 Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique

Density functional theory calculations at B3LYP level are performed to theoretically investigate the antioxidant properties of 30 thiaflavan compounds. The main theoretical parameters, such as bond dissociation enthalpy, ionization potential,...

Domaines: Chimie théorique et/ou physique; Sciences du Vivant [q-bio]

Douniazed Hannachi, Nour El Houda Amrane, Lynda Merzoud, Henry Chermette. Exploring the Antioxidant Activity of Thiaflavan Compounds: a Quantum Chemical Study. New Journal of Chemistry, 2021, 45, pp.13451-13462. ⟨10.1039/D1NJ01996A⟩. ⟨hal-03275493⟩