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Issue 23, 1987
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A comparison of the MNDO and AM1 SCF-MO energy surfaces for dipolar cycloaddition and [3,3] sigmatropic reactions

Abstract

Difference contour energy maps for several π4s+π2s dipolar cycloadditions and for the [3,3] sigmatropic (Claisen) rearrangement of pent-4-enal indicate that the AM1 and MNDO SCF-MO methods differ most significantly at C–C, C–O, and C–N bond distances of approximately 2.3, 2.05, and 2.5 Å, respectively; the AM1 results for bond formation involving nitrogen appear to be incorrect owing to excessive core–core repulsion.

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Article type: Paper
DOI: 10.1039/C39870001779
Citation: J. Chem. Soc., Chem. Commun., 1987,0, 1779-1781
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    A comparison of the MNDO and AM1 SCF-MO energy surfaces for dipolar cycloaddition and [3,3] sigmatropic reactions

    L. Grierson, M. J. Perkins and H. S. Rzepa, J. Chem. Soc., Chem. Commun., 1987, 0, 1779
    DOI: 10.1039/C39870001779

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