Abstract
The reaction pathways for the two reactions 2C2H4↔C4H8 and C2H4+C4H6↔ C6H10 were investigated. The transition state geometries and activation energies were determined with the SINDO method and compared. Both reactions were found concerted with different significance of diradical character at the transition state. Whereas the ethylene dimerization showed that a diradical will be encountered along the reaction pathway, we did not find one in the Diels-Alder reaction.
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Jug, K., Krüger, H.W. A comparison between ethylene dimerization and Diels-Alder reaction. Theoret. Chim. Acta 52, 19–26 (1979). https://doi.org/10.1007/BF00581697
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DOI: https://doi.org/10.1007/BF00581697