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Số người truy cập: 50,183,410

 Antioxidant activities of [60]fullerene derivatives from chalcone, flavone and flavanone: A ONIOM approach via H-atom and electron transfer mechanism (SCI)
Tác giả hoặc Nhóm tác giả: Nguyen Minh Thonga,b, Duy Quang Daoc, Thi Chinh Ngoc, Trinh Le Huyend, Pham Cam Namd,*
Nơi đăng: Chemical Physics Letters; Số: 652;Từ->đến trang: 56–61;Năm: 2016
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Antioxidant properties of C60 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 C60 flavonoid conjugates was also explored via the potential energy surfaces of reaction between C60 and malonate flavonoid derivatives (chalcone, flavone and flavanone) at the B3LYP/6-31G(d)//PM6. Antioxidant activities of C60 flavonoid conjugates were discussed via hydrogen atom transfer, single electron transfer mechanisms and the effect of C60 on the BDE(O-H)s and IEs of these compounds
ABSTRACT
Antioxidant properties of C60 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 C60 flavonoid conjugates was also explored via the potential energy surfaces of reaction between C60 and malonate flavonoid derivatives (chalcone, flavone and flavanone) at the B3LYP/6-31G(d)//PM6. Antioxidant activities of C60 flavonoid conjugates were discussed via hydrogen atom transfer, single electron transfer mechanisms and the effect of C60 on the BDE(O-H)s and IEs of these compounds
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