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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  1. National Research Council of Canada. National Institute for Nanotechnology
  2. National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
FormatText, Article
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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