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Title: Theoretical study on the reaction mechanism of (CH3)3CO+CO
Journal: Sci. Chin. Ser. B
Volume: 48
Page(s): 18 - 24
Year: 2005
Reference type: Journal article
Squib: 2005ZHA/SUN18-24
Reaction:
CO + (CH3)3CO → CO2 + tert-C4H9
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
The reaction mechanism was studied with B3LYP/6-31++G** level calculations.
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