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 Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method (SCI)
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; Số: 613;Từ->đến trang: 139-145;Năm: 2014
Lĩnh vực: Y - Dược; Loại: Bài báo khoa học; Thể loại: Quốc tế
TÓM TẮT
tTheoretical calculations have been performed to predict the antioxidant property of phenolic com-pounds extracted from Artocarpus altilis. The O H bond dissociation enthalpy (BDE), ionizationenergy (IE), and proton dissociation enthalpy (PDE) of the phenolic compounds have been com-puted. The ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method is able to provide reliable evaluation forthe BDE(O H) in phenolic compounds. An important property of antioxidants is determined via theBDE(O H) of those compounds extracted from A. altilis. Based on the BDE(O H), compound 12 is con-sidered as a potential antioxidant with the estimated BDE value of 77.3 kcal/mol in the gas phase.
ABSTRACT
tTheoretical calculations have been performed to predict the antioxidant property of phenolic com-pounds extracted from Artocarpus altilis. The O H bond dissociation enthalpy (BDE), ionizationenergy (IE), and proton dissociation enthalpy (PDE) of the phenolic compounds have been com-puted. The ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method is able to provide reliable evaluation forthe BDE(O H) in phenolic compounds. An important property of antioxidants is determined via theBDE(O H) of those compounds extracted from A. altilis. Based on the BDE(O H), compound 12 is con-sidered as a potential antioxidant with the estimated BDE value of 77.3 kcal/mol in the gas phase.
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