THE PREDICTION OF THE C-13 NMR-SPECTRA OF ARENES USING MATHEMATICAL-MODELING TECHNIQUES

Authors
JETTON RE NANNEY JR MAHAFFY CAL
Citation
Re. Jetton et al., THE PREDICTION OF THE C-13 NMR-SPECTRA OF ARENES USING MATHEMATICAL-MODELING TECHNIQUES, Journal of molecular structure. Theochem, 388, 1996, pp. 139-144
Citations number
27
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
388
Year of publication
1996
Pages
139 - 144
Database
ISI
SICI code
0166-1280(1996)388:<139:TPOTCN>2.0.ZU;2-3
Abstract
The prediction of the C-13 NMR spectra for derivatives of benzene has been investigated using mathematical modeling techniques. A large data set (n = 7440) was investigated and a number of models developed. The most practical model contained 52 terms and had a correlation coeffic ient of observed against predicted line positions of 0.99 with an aver age error of prediction of 1.6 ppm.