Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers

Philippe D'Antuono, Edith Botek, Benoît Champagne, Joris Wieme, Marie Françoise Reyniers, Guy B. Marin, Peter J. Adriaensens, Jan M. Gelan

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

Using density functional theory approaches, 1H and 13C chemical shifts of stereoisomers of poly(vinyl chloride) oligomers have been simulated and compared to experimental data. The theoretical simulations employ linear relationships between experimental and theoretical chemical shifts of small compounds containing H, C, and Cl atoms in order to correct the estimates for missing electron correlation and surrounding effects. Simulations for triads and tetrads are shown to reproduce the experimental trends among the stereoisomers and also, in most cases, to provide good quantitative agreement with the experimental data. The variations of chemical shifts among the different stereoisomers are correlated to the various conformations and their relative weights.

langue originaleAnglais
Pages (de - à)207-213
Nombre de pages7
journalChemical Physics Letters
Volume411
Numéro de publication1-3
Les DOIs
étatPublié - 5 août 2005

Empreinte digitale

Vinyl Chloride
Stereochemistry
Stereoisomerism
stereochemistry
Chemical shift
oligomers
Oligomers
Density functional theory
chemical equilibrium
chlorides
Nuclear magnetic resonance
density functional theory
nuclear magnetic resonance
Electron correlations
Conformations
simulation
trends
Atoms
estimates
atoms

Citer ceci

D'Antuono, Philippe ; Botek, Edith ; Champagne, Benoît ; Wieme, Joris ; Reyniers, Marie Françoise ; Marin, Guy B. ; Adriaensens, Peter J. ; Gelan, Jan M. / Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers. Dans: Chemical Physics Letters. 2005 ; Vol 411, Numéro 1-3. p. 207-213.
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abstract = "Using density functional theory approaches, 1H and 13C chemical shifts of stereoisomers of poly(vinyl chloride) oligomers have been simulated and compared to experimental data. The theoretical simulations employ linear relationships between experimental and theoretical chemical shifts of small compounds containing H, C, and Cl atoms in order to correct the estimates for missing electron correlation and surrounding effects. Simulations for triads and tetrads are shown to reproduce the experimental trends among the stereoisomers and also, in most cases, to provide good quantitative agreement with the experimental data. The variations of chemical shifts among the different stereoisomers are correlated to the various conformations and their relative weights.",
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Density functional theory investigation of the stereochemistry effects on 1H and 13C NMR chemical shifts of poly(vinyl chloride) oligomers. / D'Antuono, Philippe; Botek, Edith; Champagne, Benoît; Wieme, Joris; Reyniers, Marie Françoise; Marin, Guy B.; Adriaensens, Peter J.; Gelan, Jan M.

Dans: Chemical Physics Letters, Vol 411, Numéro 1-3, 05.08.2005, p. 207-213.

Résultats de recherche: Contribution à un journal/une revueArticle

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AU - D'Antuono, Philippe

AU - Botek, Edith

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AU - Wieme, Joris

AU - Reyniers, Marie Françoise

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AU - Adriaensens, Peter J.

AU - Gelan, Jan M.

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AB - Using density functional theory approaches, 1H and 13C chemical shifts of stereoisomers of poly(vinyl chloride) oligomers have been simulated and compared to experimental data. The theoretical simulations employ linear relationships between experimental and theoretical chemical shifts of small compounds containing H, C, and Cl atoms in order to correct the estimates for missing electron correlation and surrounding effects. Simulations for triads and tetrads are shown to reproduce the experimental trends among the stereoisomers and also, in most cases, to provide good quantitative agreement with the experimental data. The variations of chemical shifts among the different stereoisomers are correlated to the various conformations and their relative weights.

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