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

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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
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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Peer reviewedYes
NPARC number21276705
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Record identifier04d040c1-cc87-44d6-8f60-1d8717eaa3d7
Record created2015-10-13
Record modified2020-04-15
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