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

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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.

Original languageEnglish
Pages (from-to)3113-3121
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume106
Issue number15
DOIs
Publication statusPublished - 1 Dec 2006

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Vinyl Chloride
Polypropylenes
Chemical shift
Chain length
oligomers
Oligomers
chemical equilibrium
Nuclear magnetic resonance
nuclear magnetic resonance
polypropylene
Dimers
Density functional theory
Conformations
chlorides
dimers
density functional theory

Keywords

  • Chain length effects
  • DFT
  • NMR spectroscopy
  • Oligomers
  • Polypropylene
  • PVC

Cite this

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title = "Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers",
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.",
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author = "Philippe D'Antuono and Edith Botek and Beno{\^i}t Champagne",
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AU - Botek, Edith

AU - Champagne, Benoît

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AB - 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.

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