Title: Theoretical study of the substituent effects on the S-H bond dissociation energy and ionization energy of 3-pyridinethiol: Prediction of novel antioxidant
Authors: Nam, Pham Cam ×
Nguyen, Minh Tho
Chandra, Asit K #
Issue Date: Sep-2006
Series Title: Journal of Physical Chemistry A vol:110 issue:37 pages:10904-10911
Conference: date:Katholieke Univ Leuven, Dept Chem, B-30001 Louvain, Belgium; Univ Danang, Dept Chem Engn, Danang, Vietnam; No Eastern Hill Univ, Dept Chem, Shillong 793022, Meghalaya, India
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.
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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