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• W2002804196 abstract "The S−H bond dissociation enthalpies [BDE(S−H)] of a set of 5-X- and 6-X-3-pyridinethiols (X = F, Cl, CH3, OCH3, NH2, N(CH3)2, CF3, CN, and NO2) have been computed using the density functional theory based (RO)B3LYP procedure with 6-311++G(2df,2p) basis set. The effects of substituents on the BDE(S−H), proton affinity of the pyridinethiol anion [PA(S-)] and ionization energy (IE) are analyzed and their correlations with Hammett's substituent constants are examined. Subsequently, a series of 6-substituted 3-pyridinethiols have been explored to find out their antioxidant potentials. Finally, a number of 3-pyridinethiol based compounds are theoretically proposed as novel antioxidants." @default.
• W2002804196 created "2016-06-24" @default.
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• W2002804196 date "2006-08-30" @default.
• W2002804196 modified "2023-09-27" @default.
• W2002804196 title "Theoretical Study of the Substituent Effects on the S−H Bond Dissociation Energy and Ionization Energy of 3-Pyridinethiol: Prediction of Novel Antioxidant" @default.
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• W2002804196 doi "https://doi.org/10.1021/jp0630020" @default.
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