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The electronic structure of bicyclo [2.2.1] heptane and of bicyclo [2.2.2] octane

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Abstract

An ab initia SCF-LCAO-MO study of bicyclo [2.2.1] heptane(I) and of bicyclo [2.2.2] octane(II) has been performed. The electronic structure and the nature of the molecular orbitals and of the bonds have been analyzed. Interactions between fragment orbitals may be recognized. The bridgehead C-H bonds interact dominantly “through-space” in I and “through-bond” in II. Some relations between electronic structure and molecular properties are discussed.

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  1. Institut de Chimie, Université Louis Pasteur, 67-Strasbourg, France

    J. M. Lehn & G. Wipff

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  1. J. M. Lehn
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  2. G. Wipff
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Equipe de Recherche Associée au C.N.R.S. N∘ 265.

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Lehn, J.M., Wipff, G. The electronic structure of bicyclo [2.2.1] heptane and of bicyclo [2.2.2] octane. Theoret. Chim. Acta 33, 43–50 (1974). https://doi.org/10.1007/BF00527624

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