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The free radical scavenging activity of lespedezacoumestan toward ˙OH radical: A quantum chemical and computational kinetics study
Author(s) -
Bayat Ahmad,
Fattahi Alireza
Publication year - 2018
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3755
Subject(s) - chemistry , hydrogen atom , reaction rate constant , radical , photochemistry , adduct , hydroxyl radical , scavenger , kinetics , electron transfer , proton , aqueous solution , radical ion , branching (polymer chemistry) , free radical reaction , organic chemistry , group (periodic table) , ion , physics , quantum mechanics
The free radical activity of lespedezacoumestan was investigated toward hydroxyl (˙OH) radical in polar and nonpolar media using density functional theory. Four reaction mechanisms including radical adduct formation, hydrogen atom transfer, sequential single electron‐proton transfer (SET‐PT), and sequential proton loss electron transfer were considered. The rate constants and branching ratio for all possible sites of reaction were calculated and reported for the first time. According to the obtained results, lespedezacoumestan reacts faster with ˙OH radical in aqueous solution than in nonpolar media. Also, lespedezacoumestan is an excellent ˙OH radical scavenger regardless of the environment polarity.