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17 O NMR chemical shifts: a simple and useful rule for substituent additivity on oxygen atoms with a coordination number of two
Author(s) -
Martins Marcos A. P.,
Zanatta Nilo,
Bonacorso Helio G.,
Siqueira Geonir M.,
Flores Alex F. C.
Publication year - 1999
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/(sici)1097-458x(199911)37:11<852::aid-mrc522>3.0.co;2-t
Subject(s) - chemistry , substituent , alkyl , chemical shift , additive function , oxygen , simple correlation , carbon 13 nmr , linear correlation , organic chemistry , medicinal chemistry , computational chemistry , correlation , mathematics , statistics , geometry , mathematical analysis
The 17 O chemical shifts of simple aliphatic ethers were studied, and the additivity substituent increments for carbon atoms in the alkyl groups were determined. The additivity parameters were used to establish a linear correlation with experimental data for a series of aliphatic ethers, alcohols, vinyl ethers, trichloroacetyl vinyl ethers, alkyl phenyl ethers, alkyl formates, alkyl acetates and alkyl trichloroacetates. The use of correlation to estimate the 17 O chemical shifts allows the calculation of data with an accuracy better than ±2.5 ppm. Copyright © 1999 John Wiley & Sons, Ltd.