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Abstract <p>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 C<sub>2</sub>H<sub>5</sub>O can exist. In this case, the global energy minimum of the system corresponds to the total energy of the <i>anti</i>-CH<sub>3</sub>CHOH 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.</p>

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Quantum-Chemical Study of the Potential Energy Surface of the Ethoxyl Radical and Its Conformers

  • 期刊论文

  • 发表日期：

    2025年12月1日

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  • M. A. Evinyan,
  • H. A. Harutyunyan,
  • A. H. Davtyan,
  • S. D. Arsentev

摘要

Abstract

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.