Determination of the orientation of the ¹³C chemical shift tensor of undoped trans-polyacetylene

Abstract

By comparison of measured and simulated 13C NMR spectra of pair-wise 13C enriched undoped trans-polyacetylene, the orientation of the 13C chemical shift tensor has been determined. The result is that the tensor element σ33 is perpendicular to the molecular plane, and that the element σ11 makes an angle of 40 ± 5° with respect to the single CC bond, and 80 ± 5° with respect to the double CC bond. © 1984.