Products of the benzene + O(3P) reaction

The Journal of Physical Chemistry. a
Craig A TaatjesHai Wang

Abstract

The gas-phase reaction of benzene with O((3)P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O((3)P) over the temperature range 300-1000 K and pressure range 1-10 Torr. The reactions were initiated by pulsed-laser photolysis of NO(2) in the presence of benzene and helium buffer in a slow-flow reactor, and reaction products were identified by using the multiplexed chemical kinetics photoionization mass spectrometer operating at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory. Phenol and phenoxy radical were dete...Continue Reading

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Citations

May 21, 2011·Chemical Society Reviews·Frédérique Battin-LeclercV Warth
Jan 21, 2012·The Journal of Chemical Physics·Barbara Michela GiulianoRui Fausto
Jan 14, 2016·The Journal of Physical Chemistry. a·Olivier HerbinetFei Qi
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