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Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
RESEARCH ARTICLE

Predicting non-first-order behaviour in fully coupled 13C-1H spectra: a general rule

AJ Jones, GA Jenkins and ML Heffernan

Australian Journal of Chemistry 33(6) 1275 - 1283
Published: 1980

Abstract

The proton-coupled carbon-13 n.m.r. spectra in ABCDX, ABCX and ABX spin systems are shown to be non-first order when the condition 1JCH/2 = Δδ is met, where Δδ is the proton chemical shift separation between two closely coupled protons associated with adjacent carbon atoms. Solvent and temperature effects are shown to be useful in removing the spectral complexity and thus assist in complete analysis. Examples in heteroaromatic and hydrocarbon compounds are presented. For a chosen solvent system the non-first-order behaviour may be predicted from the 1H n.m.r. spectrum and used as an aid in 13C n.m.r. spectral assignment.

https://doi.org/10.1071/CH9801275

© CSIRO 1980

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