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