Reaction of phenols with the 2,2-diphenyl-1-picrylhydrazyl radical. Kinetics and DFT calculations applied to determine ArO-H bond dissociation enthalpies and reaction mechanism

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1021/jo8016555
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Name affiliation
  1. National Research Council of Canada. National Institute for Nanotechnology
  2. National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
FormatText, Article
Journal titleJournal of Organic Chemistry
ISSN0022-3263
Volume73
Issue23
Pages92709282
SubjectActivation energy; Density functional theory; Deuterium; Hydrocarbons; O rings; Potential energy; Probability density function; Rate constants; Reaction kinetics; Sulfur compounds; Apolar solvents; Arrhenius; Atom abstractions; Complete basis sets; Correlated wave functions; Coupled cluster with single and double excitations; Cyclohexadiene; Deuterium kinetic isotope effects; DFT calculations; Electronic effects; Exponential factors; H-bonds; Kinetic measurements; Minimum energy structures; Phenoxyl radicals; Phenyl rings; Reaction coordinates; Reaction mechanisms; Semiquinone; Stacking interactions; Steric effects; Transition states; Unsaturated hydrocarbons; 1,1 diphenyl 2 picrylhydrazyl; 1,4 cyclohexadiene; alkene; deuterium; isotope; mequinol; phenol derivative; solvent; phenoxy radical; density functional theory; molecular dynamics; reaction analysis; conformation; solubility; thermodynamics; Models, Chemical; Models, Theoretical; Molecular Conformation; Nitrogen; Phenols
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LanguageEnglish
Peer reviewedYes
NPARC number21276705
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Record modified2020-04-15
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