TY - JOUR
T1 - A joined theoretical-experimental investigation on the 1H and 13C NMR chemical shifts of chloro-alkenes
AU - d'Antuono, Philippe
AU - Botek, Edith
AU - Champagne, Benoît
AU - Wieme, Joris
AU - Reyniers, Marie Françoise
AU - Marin, Guy B.
AU - Adriaensens, Peter J.
AU - Gelan, Jan M.
PY - 2007/3/9
Y1 - 2007/3/9
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=33847271156&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2007.01.047
DO - 10.1016/j.cplett.2007.01.047
M3 - Article
AN - SCOPUS:33847271156
SN - 0009-2614
VL - 436
SP - 388
EP - 393
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -