Article ID Journal Published Year Pages File Type
5394277 Computational and Theoretical Chemistry 2013 7 Pages PDF
Abstract
► The PES for the unimolecular reaction of ethyl acetate is explored. ► The rate coefficients are calculated by TST and RRKM theories. ► The major reaction is the channel producing ethylene and acetic acid. ► Some reactions could contribute to the overall rate constant at high temperatures.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
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