Theoretical kinetic investigation of the multichannel mechanism of O(3P) atmospheric oxidation reaction of but-3-enal
- 21 May 2024
- journal article
- research article
- Published by Turkish Computational and Theoretical Chemistry in Turkish Computational and Theoretical Chemistry
- Vol. 8 (2) , 38-47
Abstract
Several levels of theory such as Møller-Plesset MP2, G3, and CBS-QB3, have been used in order to investigate the complex and multichannel potential energy surface of the reaction of but-3-enal with the triplet oxygen atom. The results show that the O-addition channel is dominant. The different possible pathways of oxygen atom attack are thoroughly studied to better understand and explain the reaction mechanism. Regarding the oxidation of but-3-enal by triplet oxygen O(3P), it is shown that the major thermodynamic product is H3CC(O)CH2C(O)H (P3) being the most stable for the whole reaction. However, the most favored product kinetically is H2CC(OH)CH2C(O)H (P2). For the H-abstraction second possible pathway, the most favored product both kinetically and thermodynamically is found to be P8. The activation energy and calculated rate constants are consistent with the proposed addition mechanism.Keywords
This publication has 33 references indexed in Scilit:
- Reaction of O(3P) with Alkenes: Side Chain vs Double Bond AttackThe Journal of Physical Chemistry A, 2000
- Reactions of O(3P) with Alkenes: H, CH2CHO, CO, and OH ChannelsThe Journal of Physical Chemistry A, 1998
- Gas-phase tropospheric chemistry of organic compounds: A reviewAtmospheric Environment. Part A. General Topics, 1990
- Kinetics of the gas‐phase reactions of OH radicals with a series of α,β‐unsaturated carbonyls at 299 ± 2 KInternational Journal of Chemical Kinetics, 1983
- Rate constants for the gas‐phase reactions of O3 with a series of carbonyls at 296 KInternational Journal of Chemical Kinetics, 1981
- Transition State TheoryAnnual Review of Physical Chemistry, 1981
- Temperature dependence of the reaction of oxygen atoms with olefinsJournal of the American Chemical Society, 1976
- Temperature dependence of the relative rate constants for the reaction of oxygen(3P) atoms with selected olefins, monoterpenes, and unsaturated aldehydesJournal of the American Chemical Society, 1975
- Relative rate constants for the reaction of oxygen(3P) atoms with selected olefins, monoterpenes, and unsaturated aldehydesJournal of the American Chemical Society, 1975
- Reaction of oxygen atoms, O(3P), with olefins in liquid nitrogen solution at 770KJournal of the American Chemical Society, 1974