Abstract
Extended Hückel crystal orbital (EHCO) calculations on zig-zag planar and helical conformations of regular infinite (model) isotactic polypropylene are reported. Significant changes in the theoretical XPS spectra and comparison with experimental data support the idea of possible detection of conformations in the case of good stereoregular polymers.
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Chargé de Recherches du Fonds National Belge de la Recherche Scientifique.
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Delhalle, J., Montigny, R., Demanet, C. et al. Conformational origin of peak structure arising in the XPS Spectrum of an isotactic polypropylene. Theoret. Chim. Acta 50, 343–349 (1979). https://doi.org/10.1007/BF00551341
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DOI: https://doi.org/10.1007/BF00551341