Kinetic and Mechanistic Studies of the Reaction of Hydroxyl Radicals with Acetaldehyde over an Extended Temperature Range

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This article discusses kinetic and mechanistic studies of the reaction of hydroxyl radicals with acetaldehyde over an extended temperature range.

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21 p.

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Taylor, Philip H.; Rahman, S.M. Mahbubur; Arif, Muhammad; Dellinger, Berry & Marshall, Paul 1996.

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This article discusses kinetic and mechanistic studies of the reaction of hydroxyl radicals with acetaldehyde over an extended temperature range.

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21 p.

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Abstract: Absolute rate coefficients for the reactions of OH with CH3CHO, CH3CDO, and CD3CDO were measured with the laser photolysis/laser-induced fluorescence technique. A large majority of the kinetic data were obtained at 740 torr of helium pressure over the temperature range 295–900 K. Measurements below 600 K exhibited a negative temperature dependence, whereas measurements above 600 K exhibited a positive temperature dependence. The atmospheric pressure rate data for CH3CHO were well described by the following Arrhenius expressions (in units of cm3/mol/s): k295–550 K=(4.31±0.22)×10−12exp[(309±19)/T k600–900 K=(1.89±0.26)×10−11 exp[(−.597±108)/T CH3CHO+OH measurements at 100-, 300-, 400- and 740-torr helium pressure indicated the lack of a pressure dependence. Possible reaction pathways were evaluated with a quantum RRK model incorporating nonempirical electronic structure calculations on the reactants and transition-state structures. Two different reaction mechanisms were shown to dominate, depending on the temperature. A mechanism involving OH addition followed by CH3 elimination was dominant at low temperatures. A mechanism involving H-atom abstraction from the CH3 group was dominant at elevated temperatures. Evidence is also presented for H-atom abstraction from the acetyl (CHO) group at low temperatures. Kinetic isotope effect measurements using CH3CDO and CD3CDO support the proposed mechanisms.

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  • Proceedings of the International Symposium on Combustion, 1996, Naples, Italy

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  • Publication Title: Proceedings of the International Symposium on Combustion
  • Volume: 26
  • Issue: 1
  • Page Start: 497
  • Page End: 504
  • Peer Reviewed: Yes

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  • 1996

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  • Oct. 2, 2015, 9:40 a.m.

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Taylor, Philip H.; Rahman, S.M. Mahbubur; Arif, Muhammad; Dellinger, Berry & Marshall, Paul. Kinetic and Mechanistic Studies of the Reaction of Hydroxyl Radicals with Acetaldehyde over an Extended Temperature Range, article, 1996; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725778/: accessed December 13, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.