Quantum chemical investigation of the reaction of O(3P2) with certain hydrocarbon radicals

Gupta, Ashutosh ; Singh, R. P. ; Singh, V. B. ; Mishra, Brijesh Kumar ; Sathyamurthy, N. (2007) Quantum chemical investigation of the reaction of O(3P2) with certain hydrocarbon radicals Journal of Chemical Sciences, 119 (5). pp. 457-465. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/chemsci/Pdf-Sep2007/457.pdf

Related URL: http://dx.doi.org/10.1007/s12039-007-0059-8

Abstract

The reaction of ground-state atomic oxygen [O(3P2)] with methyl, ethyl, n-propyl and isopropyl radicals has been studied using the density functional method and the complete basis set model. The energies of the reactants, products, reaction intermediates and various transition states as well as the reaction enthalpies have been computed. The possible product channels and the reaction pathways are identified in each case. In the case of methyl radical the minimum energy reaction pathway leads to the products CO + H2 + H. In the case of ethyl radical the most facile pathway leads to the products, methanal + CH3 radical. For propyl radical (n- and iso-), the minimum energy reaction pathways would lead to the channel containing ethanal + methyl radical.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Methyl Radical; Ethyl Radical; Propyl Radical; Triplet Oxygen
ID Code:43949
Deposited On:17 Jun 2011 14:09
Last Modified:18 May 2016 00:45

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