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

Abstract

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.