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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/4155

Title: A joined theoretical-experimental investigation on the H-1 and C-13 NMR chemical shifts of chloro-alkenes
Authors: d'Antuono, Philippe
Botek, Edith
Champagne, Benoit
Wieme, Joris
Reyniers, Marie-Francoise
Marin, Guy B.
Issue Date: 2007
Citation: CHEMICAL PHYSICS LETTERS, 436(4-6). p. 388-393
Abstract: The H-1 and C-13 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 C-13 and H-1 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. (c) 2007 Elsevier B.V. All rights reserved.
Notes: Fac Univ Notre Dame Paix, Lab Chim Theor Appliquee, B-5000 Namur, Belgium. Univ Ghent, Lab Petrochem Techniek, B-9000 Ghent, Belgium. Univ Hasselt, Div Chem, Inst Mat Res, B-3590 Diepenbeek, Belgium.d'Antuono, P, Fac Univ Notre Dame Paix, Lab Chim Theor Appliquee, Rue Bruxelles 61, B-5000 Namur, Belgium.philippe.dantuono@fundp.ac.be
URI: http://hdl.handle.net/1942/4155
DOI: 10.1016/j.cplett.2007.01.047
ISI #: 000245302000017
ISSN: 0009-2614
Category: A1
Type: Journal Contribution
Validation: ecoom, 2008
Appears in Collections: Research publications

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