An Investigation into σ and π Contributions to Long Range 1H–1H Coupling Constants in Conjugated Dienes and Diynes Using CNDO and INDO Molecular Orbital Calculations

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Abstract
Molecular orbital calculations based on finite perturbation theory in the CNDO/2 and INDO approximations are carried out for fourteen conjugated dienes and diynes for which experimental results are available. There is generally very good agreement between experimental and calculated (INDO) coupling constants. Comparison of results of CNDO/2 and INDO calculations elucidates the relative importance of σ and π pathways for the various long-range coupling constants.

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