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Multivariate investigation of 1 H and 13 C NMR shifts of 2‐ and 3‐substituted furans, thiophenes, selenophenes and tellurophenes
Author(s) -
Ebert Cynthia,
Gianferrara Teresa,
Linda Paolo,
Masotti Paola
Publication year - 1990
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260280504
Subject(s) - chemistry , heteroatom , chemical shift , substituent , ring (chemistry) , partial least squares regression , principal component analysis , carbon 13 nmr , computational chemistry , nuclear magnetic resonance spectroscopy , stereochemistry , organic chemistry , statistics , mathematics , artificial intelligence , computer science
The effect of substituents on 13 C and 1 H 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.