Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/4155
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | d'Antuono, Philippe | - |
dc.contributor.author | Botek, Edith | - |
dc.contributor.author | Champagne, Benoit | - |
dc.contributor.author | Wieme, Joris | - |
dc.contributor.author | Reyniers, Marie-Francoise | - |
dc.contributor.author | Marin, Guy B. | - |
dc.contributor.author | ADRIAENSENS, Peter | - |
dc.contributor.author | GELAN, Jan | - |
dc.date.accessioned | 2007-12-11T09:03:54Z | - |
dc.date.available | 2007-12-11T09:03:54Z | - |
dc.date.issued | 2007 | - |
dc.identifier.citation | CHEMICAL PHYSICS LETTERS, 436(4-6). p. 388-393 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | http://hdl.handle.net/1942/4155 | - |
dc.description.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. | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | A joined theoretical-experimental investigation on the H-1 and C-13 NMR chemical shifts of chloro-alkenes | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 393 | - |
dc.identifier.issue | 4-6 | - |
dc.identifier.spage | 388 | - |
dc.identifier.volume | 436 | - |
local.format.pages | 6 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.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 | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.doi | 10.1016/j.cplett.2007.01.047 | - |
dc.identifier.isi | 000245302000017 | - |
item.accessRights | Closed Access | - |
item.fulltext | No Fulltext | - |
item.validation | ecoom 2008 | - |
item.contributor | d'Antuono, Philippe | - |
item.contributor | Botek, Edith | - |
item.contributor | Champagne, Benoit | - |
item.contributor | Wieme, Joris | - |
item.contributor | Reyniers, Marie-Francoise | - |
item.contributor | Marin, Guy B. | - |
item.contributor | ADRIAENSENS, Peter | - |
item.contributor | GELAN, Jan | - |
item.fullcitation | d'Antuono, Philippe; Botek, Edith; Champagne, Benoit; Wieme, Joris; Reyniers, Marie-Francoise; Marin, Guy B.; ADRIAENSENS, Peter & GELAN, Jan (2007) A joined theoretical-experimental investigation on the H-1 and C-13 NMR chemical shifts of chloro-alkenes. In: CHEMICAL PHYSICS LETTERS, 436(4-6). p. 388-393. | - |
crisitem.journal.issn | 0009-2614 | - |
crisitem.journal.eissn | 1873-4448 | - |
Appears in Collections: | Research publications |
SCOPUSTM
Citations
19
checked on Sep 2, 2020
WEB OF SCIENCETM
Citations
21
checked on Mar 29, 2024
Page view(s)
106
checked on Jul 9, 2023
Google ScholarTM
Check
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.