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A study of the 17 O carbonyl chemical shifts in substituted benzaldehydes
Author(s) -
Li Lidong,
Li Linsheng
Publication year - 2004
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.1475
Subject(s) - chemistry , sigma , substituent , chemical shift , linear regression , computational chemistry , medicinal chemistry , statistics , quantum mechanics , physics , mathematics
An analysis of 17 O carbonyl chemical shifts of 50 substituted benzaldehydes leads to an empirical equation, δ cal ( 17 O) = 564.0 + ΣΔ o + ΣΔ m + ΣΔ p + C , for calculating 17 O chemical shifts. This equation is based on a linear regression analysis using 11 substituent parameters and leads to good conformity with the expected data. Copyright © 2004 John Wiley & Sons, Ltd.
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