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Density functional calculation for ozone-ethylene complexes

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Abstract

The density functional method (exchange correlation functional Becke3LYP) is used to calculate the potential energy profiles for the reaction of ozone with ethylene. It is shown that “direct” epoxidation of the C = C double bond demands high activation energy and is unlikely for both themwchemical and photochemical reactions of ozonolysis.

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Authors and Affiliations

  1. Severodonetsk Technological Institute, Severodonetsk, Ukraine

    N. F. Tyupalo, I. I. Zakharov, O. I. Kolbasina, G. M. Zhidomirov & V. I. Avdeev

  2. Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    N. F. Tyupalo, I. I. Zakharov, O. I. Kolbasina, G. M. Zhidomirov & V. I. Avdeev

Authors
  1. N. F. Tyupalo
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  2. I. I. Zakharov
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  3. O. I. Kolbasina
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  4. G. M. Zhidomirov
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  5. V. I. Avdeev
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Translated fromZhumal Struktumoi Khimii, Vol. 41, No. 2, pp. 240–247,

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Tyupalo, N.F., Zakharov, I.I., Kolbasina, O.I. et al. Density functional calculation for ozone-ethylene complexes. J Struct Chem 41, 194–199 (2000). https://doi.org/10.1007/BF02741582

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  • DOI: https://doi.org/10.1007/BF02741582

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