Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 23(19), p. 15073-15083
DOI: 10.1039/c7cp00869d
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Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity
Journal article published in 2017 by
Qiangli Zhao,
Fengyi Liu 
,
Weina Wang ,
Chunying Li,
Jian Lü,
Wenliang Wang
,
Weina Wang ,
Chunying Li,
Jian Lü,
Wenliang Wang
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Abstract
Methyl substituents tune ΔE and ΔG, thereby exhibiting correlations with spin population, interatomic distance, E(2) and NPA charges in their transition states.