Abstract
Scattering and radial distribution functions were obtained for commercial polyacrylonitrile homopolymer in the solid state using wide-angle X-ray scattering. For three kinds of single chains with increasing conformational flexibility, namely (α) the planar zigzag chain, (β) a PCILO (perturbed configuration interaction with localized orbitals) chain based on quantum-chemical conformational energy calculations with the PCILO method and (γ) the restricted-rotation chain, model functions in real and reciprocal space have been calculated and compared with the experimental curves. While (α) can be ruled out, the experimental findings are intermediate between (β) and (γ) with a tendency to (γ). This suggests that energetically favourable single-chain conformations are somewhat distorted by interchain interactions.
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