Theoretical Study of Reaction of Ketene with Water in the Gas Phase: Formation of Acetic Acid?

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• 作者：Thanh Lam Nguyen ; Bert C. Xue ; G. Barney Ellison ; John F. Stanton
• 刊名：Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：October 31, 2013
• 年：2013
• 卷：117
• 期：43
• 页码：10997-11005
• 全文大小：407K
• 年卷期：v.117,no.43(October 31, 2013)
• ISSN：1520-5215

文摘

Production of acetic acid via gas-phase hydration of ketene by water (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 compute thermal reaction rate constants. The results show that the formation of acetic acid quite likely occurs in high-temperature combustion of biomass, but that the rate of formation should be negligible under ambient atmospheric conditions.