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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/2161

Title: Density functional theory investigation of the stereochemistry effects on H-1 and C-13 NMR chemical shifts of poly(vinyl chloride) oligomers
Authors: d'Antuono, P
Botek, E
Champagne, B
Wieme, J
Reyniers, MF
Marin, Guy B.
Issue Date: 2005
Citation: CHEMICAL PHYSICS LETTERS, 411(1-3). p. 207-213
Abstract: Using density functional theory approaches, H-1 and C-13 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. (c) 2005 Elsevier B.V. All rights reserved.
Notes: Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium. State Univ Ghent, Petrochem Tech Lab, B-9000 Ghent, Belgium. Limburgs Univ Ctr, Div Chem, Inst Mat Res, B-3590 Diepenbeek, Belgium.d'Antuono, P, Fac Univ Notre Dame Paix, Lab Chim Theor Appl, Rue Bruxelles 61, B-5000 Namur, Belgium.philippe.dantuono@fundp.ac.be
URI: http://hdl.handle.net/1942/2161
DOI: 10.1016/j.cplett.2005.06.011
ISI #: 000230980700040
ISSN: 0009-2614
Category: A1
Type: Journal Contribution
Validation: ecoom, 2006
Appears in Collections: Research publications

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