sup 17 O NMR studies on alkylindanones: Steric effects
- Georgia State Univ., Atlanta (USA)
- Oklahoma State Univ., Stillwater (USA)
Natural abundance {sup 17}O NMR spectroscopic data, in acetonitrile at 75{degree}C, were obtained for 32 alkyl-substituted 1-indanones (2-33). Excellent additivity of substituent effects was observed for the {sup 17}O chemical shifts of the substituted compounds. Introduction of alkyl groups proximate to the carbonyl group (7-position) produces large (21-36 ppm) downfield shifts. These downfield shifts were correlated with repulsive van der Waals energies estimated from molecular mechanics calculations. In multisubstituted indanones substituent effects are also additive, and the downfield shifts caused by alkyl groups proximate to the carbonyl are large enough to be used to distinguish between positional isomers. Examples of the combined use of {sup 1}H, {sup 13}C, and {sup 17}O NMR chemical shifts to make structural assignments are given. 25 refs., 2 figs., 1 tab.
- OSTI ID:
- 5092701
- Journal Information:
- Inorganic Chemistry; (USA), Vol. 54:6; ISSN 0020-1669
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
AROMATICS
STEREOCHEMISTRY
KETONES
EXPERIMENTAL DATA
NMR SPECTRA
OXYGEN 17
DATA
EVEN-ODD NUCLEI
INFORMATION
ISOTOPES
LIGHT NUCLEI
NUCLEI
NUMERICAL DATA
ORGANIC COMPOUNDS
OXYGEN ISOTOPES
SPECTRA
STABLE ISOTOPES
400201* - Chemical & Physicochemical Properties
400202 - Isotope Effects
Isotope Exchange
& Isotope Separation