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 Functionalization and Antioxidant Activity of Polyaniline-fullerene Hybrid Nanomaterials: A Theoretical Investigation (SCIE)
Tác giả hoặc Nhóm tác giả: Nguyen Minh Thong1,*, Quan V. Vo2, Trinh Le Huyen3,4, Mai Van Bay5, Nguyen Nho Dung6, Pham Thi Thu Thao4,7, Pham Cam Nam4,*
Nơi đăng: RSC Advances; Số: 10;Từ->đến trang: 14595–14605;Năm: 2020
Lĩnh vực: Tự nhiên; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Functionalized fullerene is one of the greatest advandtage nanotechnology to develop the novel materials for potential biomedical applications. In this study, we applied the ONIOM-GD3 approach to explore the nucleophilic addition reaction mechanism between polyaniline (emeraldine and leucoemeraldine forms) and fullerene. Potential energy surfaces were also analyzed to predict the predominantly formed products of functionalized reaction. The themoparameters such as bond dissociation enthalpy (BDE), ionization energy (IE), and electron affinity (EA) which characterized for two mechanisms HAT and SET were used to evaluate the antioxidant activities of the selected compounds. Moreover, the calculated HOMO, LUMO and DOS results indicate that the electronic structures of polyaniline-fullerene are significantly affected by the presence of fullerene. The computational results show that C60-L1 seems to be the best antioxidant following SET mechanism
ABSTRACT
Functionalized fullerene is one of the greatest advandtage nanotechnology to develop the novel materials for potential biomedical applications. In this study, we applied the ONIOM-GD3 approach to explore the nucleophilic addition reaction mechanism between polyaniline (emeraldine and leucoemeraldine forms) and fullerene. Potential energy surfaces were also analyzed to predict the predominantly formed products of functionalized reaction. The themoparameters such as bond dissociation enthalpy (BDE), ionization energy (IE), and electron affinity (EA) which characterized for two mechanisms HAT and SET were used to evaluate the antioxidant activities of the selected compounds. Moreover, the calculated HOMO, LUMO and DOS results indicate that the electronic structures of polyaniline-fullerene are significantly affected by the presence of fullerene. The computational results show that C60-L1 seems to be the best antioxidant following SET mechanism
[ 2020\2020m04d016_13_34_53d0ra00903b.pdf ]
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