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A Penney-Dirac bond order study of the geminal proton-carbon-13 coupling constants in unsaturated systems

Mohankrishnan, P (1987) A Penney-Dirac bond order study of the geminal proton-carbon-13 coupling constants in unsaturated systems. In: Journal of Molecular Structure (Theochem), 149 (3-4). pp. 177-184.

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Abstract

Penney-Dirac bond order calculations of the geminal proton-carbon-13 coupling constants for aliphatic systems with varying degrees of unsaturation were carried out with the aim of understanding the observed trend and underlying coupling mechanisms. The observed trend of increasing positive coupling from ethane to ethylene and ethylene to acetylene was reproduced in the calculations. The signs and the magnitudes of the couplings calculated for ethane and ethylene were in good agreement with the experimental results. The low magnitude of the coupling constant calculated for acetylene indicates that the mutual polarizability contribution is important for acetylene. The agreement between the experimental and calculated couplings for the systems studied shows the usefulness of the bond order approach for the semiempirical calculations of coupling constants.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 23 Jun 2008
Last Modified: 19 Sep 2010 04:46
URI: http://eprints.iisc.ernet.in/id/eprint/14345

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