Computational study of the thermal decomposition of 2-methylbutyraldehyde and 2-pentanone through retro-ene reactions

Ruíz, Pablo; Castro, Manuela; López, Steffanía; Zapata, Ángela Cristina; Quíjano, Jairo; Notario, Rafael

doi:10.1007/s11224-016-0757-2

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Cited by 4 publications

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“…According to the previous results, a recent computational study of the above‐mentioned molecular decomposition of the saturated aldehyde at the “ab initio” MP2/6‐31G(d) level of theory showed a good agreement with the experimental kinetic parameters, thus providing a good support on the mechanism of reaction (2).…”

Section: Introductionsupporting

confidence: 57%

Kinetic Determination of the Gas-Phase Decarbonylation of Butyraldehyde in the Presence of HCl Catalyst

Julio

Cartaya

Maldonado

et al. 2017

Int. J. Chem. Kinet.

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The gas‐phase kinetics and mechanism of the homogeneous elimination of CO from butyraldehyde in the presence of HCl has been experimentally studied. The reaction is homogeneous and follows the second‐order kinetics with the following rate expression: log k1 (s−1 L mol−1) = (13.27 ± 0.36) – (173.2 ± 4.4) kJ mol−1(2.303RT)−1. Experimental data suggested a concerted four‐membered cyclic transition state type of mechanism. The first and rate‐determining step occurs through a four‐membered cyclic transition state to produce propane and formyl chloride. The formyl chloride intermediate rapidly decomposes to CO and HCl gases.

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Section: Introductionsupporting

confidence: 57%