Comparison of Cu3, Cu5, and Cu7 clusters as potential antioxidants: A theoretical quest

• Published in: Journal of molecular modeling Vol. 30; no. 5; p. 132
• Main Authors: Alipour, Batoul, Kassaee, Mohamad Zaman
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.05.2024; Springer Nature B.V
• Subjects: Antioxidants; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Clusters; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Energy of dissociation; Free energy; Free radicals; Heat of formation; Molecular Medicine; Original Paper; Oxidizing agents; Quantum theory; Scavenging; Theoretical and Computational Chemistry; AIM analysis; DFT; Scavenging radical; Cluster; NBO; Copper; Antioxidant; Pro-oxidant

Context Herein, we compare and contrast the dual roles of Cu n clusters ( n  = 3, 5, and 7 atoms) in scavenging or generating RO • free radicals from ROH at the theoretical levels (where R = H, methyl, ethyl, n- propyl, i- propyl, n- butyl, t- butyl, and phenyl). This investigation is performed in w...