Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers

Authors

  • Philippe d'Antuono,

    1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
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  • Edith Botek,

    1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
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  • Benoît Champagne

    Corresponding author
    1. Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
    • Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000 Namur, Belgium
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Abstract

Chain length effects on the 1H and 13C NMR chemical shifts have been theoretically investigated for increasingly large oligomers of isotactic and syndiotactic polypropylene and poly(vinyl chloride). Chains ranging from the dimer to the octamer and decamer have been considered for polypropylene and poly(vinyl chloride), respectively. Helical structures displaying successive TG backbone conformations represent the isotactic chains, whereas syndiotactic chains are considered to be all-trans. The calculations are carried out by employing density functional theory (DFT) with the B3LYP exchange-correlation functional and the 6-311+G(2d,p) basis set. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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