Topic
Hydrogen atom abstraction
About: Hydrogen atom abstraction is a research topic. Over the lifetime, 7059 publications have been published within this topic receiving 151781 citations.
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TL;DR: The potential of advanced chemical oxidation for future hazardous wastes treatment is demonstrated by four AOP systems, namely, H2O2/Fe2+, TiO 2/uv/O2, H 2O22, and TiO2-uv/H2O 2, exemplified by chlorophenols.
519 citations
01 Jun 1973
TL;DR: In this paper, the reaction rate data of the hydroxyl radical in aqueous solution are compiled and evaluated in this critical review The values are reported in a series of tables covering addition, hydrogen abstraction, inorganic electron transfer and radical reactions.
Abstract: : The reaction rate data of the hydroxyl radical in aqueous solution are compiled and evaluated in this critical review The values are reported in a series of tables covering addition, hydrogen abstraction, inorganic electron transfer and radical reactions Rate constants for the hydroxyl radical with biological molecules are included In addition, the rate constant data for the oxide radical ion are given Physical properties are listed and the experimental methods employed in OH radical chemistry are reviewed An analysis involving rate constant data comparisons is made
502 citations
TL;DR: A very large isotope effect and a significant amount of epimerization for the hydroxylation of norbornane by cytochrome P-450, suggest an initial hydrogen abstraction to give a carbon radical intermediate.
489 citations
487 citations
TL;DR: In this article, the C2H5• + O2 reaction has been examined in detail via highly sophisticated electronic structure methods, including the geometries, energies, and harmonic vibrational frequencies of the reactants, transition states, intermediates, and products.
Abstract: The C2H5• + O2 reaction, central to ethane oxidation and thus of fundamental importance to hydrocarbon combustion chemistry, has been examined in detail via highly sophisticated electronic structure methods. The geometries, energies, and harmonic vibrational frequencies of the reactants, transition states, intermediates, and products for the reaction of the ethyl radical (X 2A‘) with O2 (X 3 , a 1Δg) have been investigated using the CCSD and CCSD(T) ab initio methods with basis sets ranging in quality from double-zeta plus polarization (DZP) to triple-zeta plus double polarization with f functions (TZ2Pf). Five mechanisms (M1−M5) involving the ground-state reactants are introduced within the context of previous experimental and theoretical studies. In this work, each mechanism is systematically explored, giving the following overall 0 K activation energies with respect to ground-state reactants, Ea(0 K), at our best level of theory: (M1) direct hydrogen abstraction from the ethyl radical by O2 to give e...
480 citations