A COMPARISON OF THE EXPERIMENTAL AND AB-INITIO VALUES OF THE O-17 NMRCHEMICAL-SHIFTS IN THE CARBONYL GROUP

Authors
JACKOWSKI K JASZUNSKI M MAKULSKI W
Citation
K. Jackowski et al., A COMPARISON OF THE EXPERIMENTAL AND AB-INITIO VALUES OF THE O-17 NMRCHEMICAL-SHIFTS IN THE CARBONYL GROUP, Journal of magnetic resonance [1997], 127(2), 1997, pp. 139-143
Citations number
31
Categorie Soggetti
Physics, Atomic, Molecular & Chemical","Biochemical Research Methods
Journal title
Journal of magnetic resonance [1997] → ACNP
Volume
127
Issue
2
Year of publication
1997
Pages
139 - 143
Database
ISI
SICI code
Abstract
New experimental and theoretical results are presented for the NMR shi elding of oxygen in the carbonyl group. The experimental values clearl y demonstrate that the solvent effects are very significant. The new r esults for the chemical shifts are in better agreement than the previo us literature data with the corresponding ab initio values calculated for isolated molecules. (C) 1997 Academic Press.