13C and 1H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions Academic Article uri icon

abstract

  • The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the 13C and 1H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a 13C and 1H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon. © 1985 American Chemical Society.

author list (cited authors)

  • Thomann, H., Cline, J. F., Hoffman, B. M., Kim, H., Morrobel-Sosa, A., Robinson, B. H., & Dalton, L. R.

publication date

  • December 1985