A comparison of the experimental and ab initio values of the 17O NMR chemical shifts in the carbonyl group.
New experimental and theoretical results are presented for the NMR shielding of oxygen in the carbonyl group. The experimental values clearly demonstrate that the solvent effects are very significant. The new results for the chemical shifts are in better agreement than the previous literature data with the corresponding ab initio values calculated for isolated molecules.
Jackowski
K
K
Department of Chemistry, Warsaw University, Pasteura 1, Warsaw, 02 093, Poland.
Jaszuński
M
M
Makulski
W
W
D009682:Magnetic Resonance Spectroscopy; D010103:Oxygen Isotopes
D010103:Oxygen Isotopes