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Computational analysis reveals reaction pathways and thermochemical properties of the ethoxyl radical isomers, suggesting potential applications.
The energy pathways of possible reactions of the ethoxyl radical and its conformers were investigated by quantum chemical computational methods. It was shown that isomers of the radical with the general formula C2H5O can exist. In this case, the global energy minimum of the system corresponds to the total energy of the anti-CH3CHOH radical. Transition states for the reactions leading to the formation of vinyl alcohol, ethylene oxide, and acetaldehyde were identified computationally, and their thermochemical parameters were determined.
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Evinyan et al. (2025) studied this question.
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