A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes

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

The 1H and 13C NMR chemical shifts of model chloro-alkenes are evaluated at different levels of approximation and compared to experimental data. DFT calculations employing the B3LYP exchange-correlation functional with the 6-311+G(2d,p) basis turned out to be reliable to account for most of the variations of the chemical shifts. Then, after accounting for the linear regression fits, the mean absolute error goes down to 3.8 ppm and 0.05 ppm for the 13C and 1H chemical shifts, respectively. Using these linear regression relationships, the NMR chemical shifts are determined for a PVC chain bearing an unsaturated defect inside a meso and a racemic dyad. These simulations, which account for the many conformations of the PVC segment, are used to interpret recent experimental spectra of PVC containing unsaturations.

langue originaleAnglais
Pages (de - à)388-393
Nombre de pages6
journalChemical Physics Letters
Volume436
Numéro de publication4-6
Les DOIs
étatPublié - 9 mars 2007

Empreinte digitale

Chemical shift
Alkenes
alkenes
chemical equilibrium
Polyvinyl Chloride
Nuclear magnetic resonance
nuclear magnetic resonance
Linear regression
regression analysis
Bearings (structural)
Discrete Fourier transforms
Conformations
Defects
defects
approximation
simulation

Citer ceci

d'Antuono, Philippe ; Botek, Edith ; Champagne, Benoît ; Wieme, Joris ; Reyniers, Marie Françoise ; Marin, Guy B. ; Adriaensens, Peter J. ; Gelan, Jan M. / A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes. Dans: Chemical Physics Letters. 2007 ; Vol 436, Numéro 4-6. p. 388-393.
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abstract = "The 1H and 13C NMR chemical shifts of model chloro-alkenes are evaluated at different levels of approximation and compared to experimental data. DFT calculations employing the B3LYP exchange-correlation functional with the 6-311+G(2d,p) basis turned out to be reliable to account for most of the variations of the chemical shifts. Then, after accounting for the linear regression fits, the mean absolute error goes down to 3.8 ppm and 0.05 ppm for the 13C and 1H chemical shifts, respectively. Using these linear regression relationships, the NMR chemical shifts are determined for a PVC chain bearing an unsaturated defect inside a meso and a racemic dyad. These simulations, which account for the many conformations of the PVC segment, are used to interpret recent experimental spectra of PVC containing unsaturations.",
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A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes. / 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 436, Numéro 4-6, 09.03.2007, p. 388-393.

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 - Reyniers, Marie Françoise

AU - Marin, Guy B.

AU - Adriaensens, Peter J.

AU - Gelan, Jan M.

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AB - The 1H and 13C NMR chemical shifts of model chloro-alkenes are evaluated at different levels of approximation and compared to experimental data. DFT calculations employing the B3LYP exchange-correlation functional with the 6-311+G(2d,p) basis turned out to be reliable to account for most of the variations of the chemical shifts. Then, after accounting for the linear regression fits, the mean absolute error goes down to 3.8 ppm and 0.05 ppm for the 13C and 1H chemical shifts, respectively. Using these linear regression relationships, the NMR chemical shifts are determined for a PVC chain bearing an unsaturated defect inside a meso and a racemic dyad. These simulations, which account for the many conformations of the PVC segment, are used to interpret recent experimental spectra of PVC containing unsaturations.

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