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5. TheoreticalStudy of Reaction of Ketene with Waterin the Gas Phase: Formation of Acetic Acid?

Author

Nguyen, Thanh Lam, Xue, Bert C., Ellison, G. Barney, and Stanton, John F.

Subjects
*GAS phase reactions, *KETENES, *ACETIC acid, *TWO-dimensional models, *CHEMICAL kinetics, *BIOMASS burning
Abstract

Production of acetic acid via gas-phasehydration of ketene bywater (uncatalyzed and in the presence of an additional water molecule)was theoretically characterized using high-level coupled-cluster methods,followed by a two-dimensional master equation analysis to computethermal reaction rate constants. The results show that the formationof acetic acid quite likely occurs in high-temperature combustionof biomass, but that the rate of formation should be negligible underambient atmospheric conditions. [ABSTRACT FROM AUTHOR]

Published
2013
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