Principal component analysis was applied to the 13C NMR chemical shifts of the seven carbon atoms of the norbornyl framework for 75 molecules. Two two-dimensional principal component projections are shown to be sufficient to distinguish the main electronic and steric substituent effects contributing
Principal component analysis of the 13C NMR spectra of enamino ketones
✍ Scribed by Marcel Azzaro; Serge Geribaldi; Bruno Videau; Maurice Chastrette
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 513 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
The -C NMR spectra of eleven 3-N,N-dialkylamino-5,5-dimethylcyelohex-2-en-l-ones have been determined. The chemical shifts of the three spa carbons and of the two methylene carbons on the cydohexenone moiety have been subjected to factor analysis. Two factors are necessary and snfficient to account for more than 93% of the total variance. The more important axis (79%) corresponds to a factor closely related to the inductive and steric effects of the akyl nitrogen substituents. The second parameter is more difl6cult to interpret and could correspond to the 'ips0 effeets' of amino groups.
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