935-04-6 BenzylVinylEther

935-04-6 BenzylVinylEther

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Homogeneous decomposition of vinyl ethers. The heat of formation of ethanal‐2‐yl

M. Rossi,D. M. Golden

Abstract

The thermal unimolecular decomposition of three vinylethers has been studied in a VLPP apparatus. The high-pressure rate constant for the retro-ene reaction of ethylvinylether was fit by log k (sec−1) = (11.47 + 0.25) - (43.4 ± 1.0)/2.303 RT at <T> = 900 K and that of t - butylvinylether by log k (sec−1) = (12.00 ± 0.27) - (38.4 ± 1.0)/2.303 RT at <T> = 800 K. No evidence for the competition of the higher energy homolytic bond-fission process could be obtained from the experimental data. The rate constant compatible with the CO bond scission reaction in the case of benzylvinylether was log k (sec−1) = (16.63 ± 0.30) - (53.74 ± 1.0)/2.303 RT at <T> = 750 K. Together with ΔHf,3000(benzyl·) = 47.0 kcal/mol, the activation energy for this reaction results in ΔHf,3000(CH2CHO) = +3.0 ± 2.0 kcal/mol and a corresponding resonance stabilization energy of 3.2 ± 2.0 kcal/mol for 2-ethanalyl radical.

Literature cited

Laura A. Mertens, Jeffrey A. Manion, Kinetics of isopropanol decomposition and reaction with H atoms from shock tube experiments and rate constant optimization using the method of uncertainty minimization using polynomial chaos expansions (MUM‐PCE), International Journal of Chemical Kinetics, 10.1002/kin.21428, 53, 1, (95-126), (2020).

Wiley Online Library

Pablo Ruiz, Jairo Quijano, Computational study of the thermal decomposition of some oxypropenes, Journal of Molecular Modeling, 10.1007/s00894-020-04530-1, 26, 10, (2020).

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