Perturbational analysis of the regioselectivity in the acrolein dimerization |
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Authors: | Vinzenz Bachler Franz Mark |
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Affiliation: | Institut für Strahlenchemie im Max-Planck-Institut für Kohlenforschung, Stiftstr. 34–36, D-4330 Mülheim a.d. Ruhr, Federal Republic of Germany |
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Abstract: | Using intermolecular SCF-perturbation theory, the controlling factors determining the regioselectivity in the acrolein dimerization are derived by a rigorous decomposition of the interaction energy. This partitioning of the interaction energy is performed up to a level where a comparison with frontier orbital models is possible. The regioselectivity is found to be determined by orbital interactions occuring via the terminal atoms and atoms involved in secondary Woodward-Hoffmann interactions. |
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