Abstract
Abstract The steric potentials to internal rotation of the following 12 compounds have been calculated by an empirical force-field method: bicyclopropyl 1, vinylcyclopropane 2, butadiene 3, isopropylcyclopropane 4, vinylisopropyl 5, diisopropyl 6, methylcyclopropane 7, hexamethylethane 8, 1,1'-dimethyl-bicyclopropyl 9, trans , trans -tetramethyl-bicyclopropyil 10, cis , trans -tetramethyl-bicyclopropyl 11, octamethyl-bicyclopropyl 12. The barriers of the conjugation potentials in the series 1–3 have been estimated to be 2, 4 and 6 kcal mol −1 . With these values the true or most probable torsional potential curves of 1, 2 and 3 have been simulated by superposing on the steric potential a symmetric conjugation potential and a correction term for the cis repulsion. The total potentials thus obtained satisfactorily reproduce the known characteristics of the conformational behaviour of 1 and 3. In particular, the three-fold torsional potential of butadiene is thus explained.
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