ISSN:
0749-1581
Keywords:
Principal components analysis
;
Partial least squares analysis
;
Pentaatomic heteroaromatics
;
13C chemical shifts
;
1H NMR chemical shifts
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The effect of substituents on 13C and 1H NMR chemical shifts in 2- and 3-substituted furans, thiophenes, seleno-phenes and tellurophenes was studied by means of principal components analysis (PCA) and partial least squares (PLS) analysis. The analysis of the data by PCA showed that for both series the substituents are grouped into four different classes depending on the heteroatom present in the ring, and that the substituent-heteroatom interaction has the same nature for all the rings. PLS analysis of the data sets allowed the prediction of the chemical shift values of a different ring having the same substituents.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260280504
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