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13C NMR chemical shifts of carbonyl groups in substituted benzaldehydes and acetophenones: substituent chemical shift increments

✍ Scribed by Stephanie Patterson-Elenbaum; John T. Stanley; Debra K. Dillner; Shirley Lin; Daniel Traficante

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 172 KB
Volume: 44
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1851

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✦ Synopsis

Abstract

^13^C NMR Substituent chemical shift (SCS) increments have been determined for the carbonyl carbon of a variety of substituted benzaldehydes and acetophenones. The ^13^C NMR chemical shift of the carbonyl carbon can be predicted for many di‐ and trisubstituted benzaldehydes and acetophenones through simple additivity of the SCS increments. The magnitude and sign of the SCS increments have been explored using Hartree‐Fock 6‐31G* calculations to determine the natural atomic charges of the carbonyl carbon. When a substituent capable of intermolecular hydrogen bonding is present, deviations from additivity on the order of 2 ppm are observed in dilution experiments; deviations of up to 6 ppm can result from intramolecular hydrogen bonding. Copyright © 2006 John Wiley & Sons, Ltd.

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