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Journal of Structural Chemistry

, Volume 41, Issue 2, pp 194–199 | Cite as

Density functional calculation for ozone-ethylene complexes

  • N. F. Tyupalo
  • I. I. Zakharov
  • O. I. Kolbasina
  • G. M. Zhidomirov
  • V. I. Avdeev
Article

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.

Keywords

Ozone Density Functional Theory Epoxidation Tartaric Acid Ozonolysis 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Kluwer Academic/Plenum Publishers 2000

Authors and Affiliations

  • N. F. Tyupalo
    • 1
    • 2
  • I. I. Zakharov
    • 1
    • 2
  • O. I. Kolbasina
    • 1
    • 2
  • G. M. Zhidomirov
    • 1
    • 2
  • V. I. Avdeev
    • 1
    • 2
  1. 1.Severodonetsk Technological InstituteSeverodonetskUkraine
  2. 2.Institute of Catalysis, Siberian BranchRussian Academy of SciencesNovosibirskRussia

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