Antioxidant activities of [60]fullerene derivatives from chalcone, flavone and flavanone: A ONIOM approach via H-atom and electron transfer mechanism

作者：Nguyen Minh Thong; Duy Quang Dao; Thi Chinh Ngo; Trinh Le Huyen; Pham Cam Nam

来源：Chemical Physics Letters, 2016, 652: 56-61.

DOI：10.1016/j.cplett.2016.04.036

• Fullerene
• Flavonoid
• Antioxidant
• ONIOM
• BDE
• HAT
• SET

Antioxidant properties of C-60 flavonoid conjugates were computationally examined via their O-H bond dissociation enthalpies (BDEs) and ionization energies (IEs) using two-layer ONIOM and PM6 methods, respectively. Eight ONIOM((RO)B3LYP/6-311++G(2df,2p):PM6) models were evaluated by computing BDE(O-H)s of a series of polyphenol. Synthetic mechanism of C-60 flavonoid conjugates was also explored via the potential energy surfaces of reaction between C-60 and malonate flavonoid derivatives (chalcone, flavone and flavanone) at the B3LYP/6-31G(d)//PM6. Antioxidant activities of C-60 flavonoid conjugates were discussed via hydrogen atom transfer, single electron transfer mechanisms and the effect of C-60 on the BDE(O-H) s and IEs of these compounds.

• 出版日期2016-5-16