6533b82cfe1ef96bd128fe02
RESEARCH PRODUCT
17O NMR study of chlorinated anisoles
E. KolehmainenE. KolehmainenJuha Knuutinensubject
ChemistryChemical shiftSubstituentEtherGeneral ChemistryNuclear magnetic resonance spectroscopyPhotochemistryAnisolechemistry.chemical_compoundComputational chemistrypolycyclic compoundsChemical solutionGeneral Materials ScienceMolecular orbitalDispersion (chemistry)description
The 17O NMR chemical shifts of anisole and all 19 chlorinated anisoles measured in CDCI3 at ambient temperature show a dispersion of approximately 40 ppm. The substituent chemical shifts (SCS) of di- or more highly chlorinated compounds cannot be reproduced by addition of single substituent effects. Theoretical calculations of the 17O NMR chemical shifts have been attempted by molecular mechanical and semi-empirical molecular orbital methods at the INDO level, but the results are not satisfactory.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1988-12-01 | Magnetic Resonance in Chemistry |