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 Theoretical investigation on antioxidant activity of phenolic compounds extracted from Artocarpus altilis
Tác giả hoặc Nhóm tác giả: Nguyen Minh Thong and Pham Cam Nam
Nơi đăng: Springer International Publishing; Số: 46;Từ->đến trang: 464-469;Năm: 2015
Lĩnh vực: Khoa học; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
Theoretical calculations have been performed to predict antioxidant property for phenolic compounds extracted from Artocarpus Altilis. The chosen ONIOM model contains only two atoms of the breaking bond as the core zone and is able to provide reliable evaluation for BDE(O–H) for phenolic compunds. Important characteristics of antioxidants such as the homolytic O-H bond dissociation enthalpy (BDE) and the adiabatic ionization energy (IE) were determined both in gas phase and in solvents. The BDE(O–H) values of compounds 1, 2, 3 and 4 are predicted to be 80.8, 80.3, 79.3, and 77.3 kcal/mol, respectively
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ABSTRACT
Theoretical calculations have been performed to predict antioxidant property for phenolic compounds extracted from Artocarpus Altilis. The chosen ONIOM model contains only two atoms of the breaking bond as the core zone and is able to provide reliable evaluation for BDE(O–H) for phenolic compunds. Important characteristics of antioxidants such as the homolytic O-H bond dissociation enthalpy (BDE) and the adiabatic ionization energy (IE) were determined both in gas phase and in solvents. The BDE(O–H) values of compounds 1, 2, 3 and 4 are predicted to be 80.8, 80.3, 79.3, and 77.3 kcal/mol, respectively
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