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Concerted proton-electron transfer in the oxidation of hydrogen-bonded phenols.
Three phenols with pendant, hydrogen-bonded bases (HOAr-B) have been oxidized in MeCN with various one-electron oxidants, among the first detailed analyses of CPET reactions where the proton and electron move to different sites. Expand
The first crystal structure of a monomeric phenoxyl radical: 2,4,6-tri-tert-butylphenoxyl radical.
Crystals of the 2,4,6-tri-tert-butylphenoxyl radical have been isolated and characterized by X-ray diffraction, and calculations have been performed that give the distribution of spin density in theExpand
Probing concerted proton–electron transfer in phenol–imidazoles
A series of seven substituted 4,6-di-tert-butyl-2-(4,5-diarylimidazolyl)-phenols have been prepared and characterized, along with two related benzimidazole compounds, a valuable system in which to examine the key features of CPET. Expand
Kinetic effects of increased proton transfer distance on proton-coupled oxidations of phenol-amines.
The results show that the simple tunneling model is not a good predictor of the effect of proton donor-acceptor distance on concerted-electron transfer reactions involving strongly hydrogen-bonded systems. Expand
Spanning four mechanistic regions of intramolecular proton-coupled electron transfer in a Ru(bpy)3(2+)-tyrosine complex.
Comparing the PCET rates and kinetic isotope effects of four Ru-TyrOH molecules with varying Ru(III/II) oxidant strengths over a pH range of 1-12.5 suggests the systems investigated may serve as models for the mechanistic diversity of PCET reactions in general with water (H(2)O, OH(-)) as primary proton acceptor. Expand
Trends in ground-state entropies for transition metal based hydrogen atom transfer reactions.
Reported herein are thermochemical studies of hydrogen atom transfer (HAT) reactions involving transition metal H-atom donors M(II)LH and oxyl radicals. [Fe(II)(H(2)bip)(3)](2+),Expand
Models for Proton-coupled Electron Transfer in Photosystem II
The coupling of proton and electron transfers is a key part of the chemistry of photosynthesis. The oxidative side of photosystem II (PS II) in particular seems to involve a number of proton-coupledExpand
Probing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds.
These theoretical results qualitatively reproduce the experimental faster reactivity of the reaction of the pyridyl derivative 1 versus the CH(2)-pyridine or amine group, but the computed factor of 5 is smaller than the experimental 10(2). Expand
Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.
The relationship between the structural and spectroscopic properties of the phenols and their CPET reactivity is discussed, and compounds with electron-withdrawing substituents have significantly lower reactivity. Expand