Abstract
Vicinal proton-proton couplings in a series of monosubstituted ethanes have been calculated with the Pople-Santry MO theory of coupling constants. An equation has been derived which describes the dependence of the coupling constants on the dihedral angle between coupling protons and the electronegativity of the substituent. The parameters of this equation as well as the various coupling constants in staggered and eclipsed conformations vary linearly with the electronegativity of the substituents. The theoretical results agree qualitatively with most experimentally observed trends of vicinal proton-proton coupling constants. Simple rules have been formulated, which relate the magnitude of the substituent effect to particular conformations.
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