Org. Biomol. Chem., 1, 585-587 (2003)

DOI: 10.1039/B208803G 

The influence of chain-elongation on Karplus-type relationships: a DFT study of scalar coupling constants in polyacetylene derivatives

The coupling constants of a series of acetylenic derivatives have been calculated using the finite perturbation method. In the case of dimethylated derivatives a Karplus-type relationship has been obtained for coupling constants of hydrogen atoms separated up to 15 bonds. Additional relationships have been obtained between the interatomic distances and the coupling constants.