Results 281 to 290 of about 325,202 (292)
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Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical.
Journal of Physical Chemistry B, 2015We have used computational chemistry to examine the reactivity of a model amino acid toward hydrogen abstraction by HO•, HOO•, and Br•. The trends in the calculated condensed-phase (acetic acid) free energy barriers are in accord with experimental ...
Ruth I J Amos +3 more
semanticscholar +1 more source
Journal of Physical Chemistry A, 2014
A systematic investigation of the rate constants for hydrogen atom abstraction reactions by hydroxyl radicals on esters has been performed. The geometry optimizations and frequency calculations were obtained using the second-order Møller-Plesset method ...
Jorge Mendes, Chong-Wen Zhou, H. Curran
semanticscholar +1 more source
A systematic investigation of the rate constants for hydrogen atom abstraction reactions by hydroxyl radicals on esters has been performed. The geometry optimizations and frequency calculations were obtained using the second-order Møller-Plesset method ...
Jorge Mendes, Chong-Wen Zhou, H. Curran
semanticscholar +1 more source
Chemical Communications, 2014
Paramagnetic CpCr[(RN)2C6H4] compounds (R = SiMe3, CH2CMe3 and Ph) were treated with R'N3 azides to generate chromium imido complexes, CpCr[(RN)2C6H4](NR'), with R' = adamantyl, aryl or SO2Ar.
Wen Zhou, B. Patrick, Kevin M Smith
semanticscholar +1 more source
Paramagnetic CpCr[(RN)2C6H4] compounds (R = SiMe3, CH2CMe3 and Ph) were treated with R'N3 azides to generate chromium imido complexes, CpCr[(RN)2C6H4](NR'), with R' = adamantyl, aryl or SO2Ar.
Wen Zhou, B. Patrick, Kevin M Smith
semanticscholar +1 more source
Hydrogen Atom Abstraction from CH4 by Nanosized Vanadium Oxide Cluster Cations
, 2014Reactions of vanadium oxide cluster cations with methane in a fast-flow reactor were investigated with a time-of-flight mass spectrometer. Hydrogen atom abstraction (HAA) reactions were identified over stoichiometric cluster cations (V2O5)N+ for N as ...
Xiao-Nan Wu +4 more
semanticscholar +1 more source
Journal of Physical Chemistry A, 2013
In the present work, we study the H atom abstraction reactions by hydroxyl radical at all five sites of 1-butanol. Multistructural variational transition state theory (MS-VTST) was employed to estimate the five thermal rate constants.
P. Seal, Gbenga A. Oyedepo, D. Truhlar
semanticscholar +1 more source
In the present work, we study the H atom abstraction reactions by hydroxyl radical at all five sites of 1-butanol. Multistructural variational transition state theory (MS-VTST) was employed to estimate the five thermal rate constants.
P. Seal, Gbenga A. Oyedepo, D. Truhlar
semanticscholar +1 more source
, 2013
A kinetic study on the effect of acetic (AcOH) and trifluoroacetic acid (TFA) on hydrogen abstractions from the C–H bonds of basic substrates by the cumyloxyl radical (CumO˙) was carried out in acetonitrile.
M. Salamone +2 more
semanticscholar +1 more source
A kinetic study on the effect of acetic (AcOH) and trifluoroacetic acid (TFA) on hydrogen abstractions from the C–H bonds of basic substrates by the cumyloxyl radical (CumO˙) was carried out in acetonitrile.
M. Salamone +2 more
semanticscholar +1 more source
, 2012
The paper addresses the surging topic of H-abstractions by closed-shell molecules, such as MnO4−, α-methylstyrene, ketones, metal-oxo reagents, etc. It is found that in the normal hydrogen atom transfer (HAT) regime, closed-shell abstractors require high
Chunsen Li, D. Danovich, S. Shaik
semanticscholar +1 more source
The paper addresses the surging topic of H-abstractions by closed-shell molecules, such as MnO4−, α-methylstyrene, ketones, metal-oxo reagents, etc. It is found that in the normal hydrogen atom transfer (HAT) regime, closed-shell abstractors require high
Chunsen Li, D. Danovich, S. Shaik
semanticscholar +1 more source