title: 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.
authors.affiliation: Instituto de Química Médica, C.S.I.C., Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: José
authors.initials: J
authors.lastname: Elguero