Chemical Physics Letters, Vol.348, No.1-2, 60-66, 2001
On the qualitative theoretical NMR chemical shifts of model carbyne catenanes and knots
The qualitative C-13 NMR chemical shift (delta) calculated for carbyne: cycles (C-10, C-20,..., C-60), catenanes (C10C30 and C20C30), knots (C-30 and C-60 trefoil, and C-40 and C-64 figure-8), have shown delta to tend to alternate along the catenane or a knot branch and to follow neither the change in the partial charge nor the change in the angles, The delta alternation is associated with the repulsion between catenane components or knot branches which polarizes the pi electrons so that the atoms of each C dropC bond are differentiated to one closer to and one other further from the perturbation.