Quantitative evaluation of the actual hydrogen atom donating activities of O-H bonds in phenols: structure-activity relationship.

ABSTRACT: The H-donating activity of phenol and the H-abstraction activity of phenol radicals have been extensively studied. In this article, the second-order rate constants of 25 hydrogen atom transfer (HAT) reactions between phenols and PINO and DPPH radicals in acetonitrile at 298 K were studied. Thermo-kinetic parameters ΔG ^≠o(XH) were obtained using a kinetic equation [ΔG ^≠ _XH/Y = ΔG ^≠o(XH) + ΔG ^≠o(Y)]. Bond dissociation free energies ΔG ^o(XH) were calculated by the iBonD HM method, whose details are available at https://pka.luoszgroup.com/bde_prediction. Intrinsic resistance energies ΔG ^≠ _XH/X and ΔG ^≠o(X) were determined as ΔG ^≠o

SUBMITTER: Fu YH 

PROVIDER: S-EPMC9869660 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature