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 low temperature kinetics of the reactions of OH with ethanol and propan-2-ol have been studied using a pulsed Laval nozzle apparatus coupled with pulsed laser photolysis-laser-induced fluorescence (PLP-LIF) spectroscopy, providing evidence for a zero pressure bimolecular abstraction channel leading to products and collisional stabilization of a weakly bound OH-alcohol complex.
Abstract: The low temperature kinetics of the reactions of OH with ethanol and propan-2-ol have been studied using a pulsed Laval nozzle apparatus coupled with pulsed laser photolysis–laser-induced fluorescence (PLP-LIF) spectroscopy. The rate coefficients for both reactions have been found to increase significantly as the temperature is lowered, by approximately a factor of 18 between 293 and 54 K for ethanol, and by ∼10 between 298 and 88 K for OH + propan-2-ol. The pressure dependence of the rate coefficients provides evidence for two reaction channels: a zero pressure bimolecular abstraction channel leading to products and collisional stabilization of a weakly bound OH–alcohol complex. The presence of the abstraction channel at low temperatures is rationalized by a quantum mechanical tunneling mechanism, most likely through the barrier to hydrogen abstraction from the OH moiety on the alcohol.
50 citations
TL;DR: In this article, 1-bromo-2-methyl-2propyl ether derivatives of alcohols were treated with Bu 3 SnH(D) to obtain 1,5-hydrogen abstraction reactions.
50 citations
TL;DR: In this paper, it was shown that acyclic radicals 3a,b exist in preferred conformations I and II and the stereoselectivity of the hydrogen abstraction can be explained by the attack anti to the Bu t group of conformers.
50 citations
50 citations
TL;DR: Findings show the first indications that nucleation precursors such as ammonia and sulfuric acid are able to alter the reaction mechanism of an atmospherically relevant organic compound.
Abstract: The mechanism and kinetics of the reaction of methanol with the OH radical in the absence and presence of common atmospheric nucleation precursors (H2O, NH3, and H2SO4) have been investigated using different computational methods. The statistical Gibb’s free energy of formation has been calculated using M06-2X/6-311++G(3df,3pd) in order to assess cluster stability. Methanol is found to have an unfavorable interaction with water and ammonia but form stable complexes with sulfuric acid. The reaction kinetics with the OH radical and methanol with or without the presence of nucleation precursors has been studied using a CCSD(T)-F12a/VDZ-F12//BH&HLYP/aug-cc-pVTZ∥Eckart methodology, and it is found that the presence of water is unlikely to change the overall reaction rate and mechanism of hydrogen abstraction from methanol. Ammonia is able to both enhance the reaction rate and change the reaction mechanism, but due to a very weak interaction with methanol, this process is unlikely to occur under atmospheric con...
50 citations