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Unambiguous signal assignments of 1 H and 13 C NMR spectra for chlorinated benzenes using 37 Cl/ 35 Cl isotope effects
Author(s) -
Matsubara Koshi
Publication year - 2001
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.860
Subject(s) - chemistry , chlorine , chemical shift , nmr spectra database , natural abundance , kinetic isotope effect , isotopes of chlorine , carbon 13 nmr , carbon 13 , isotope , spectral line , mass spectrum , analytical chemistry (journal) , mass spectrometry , stereochemistry , deuterium , organic chemistry , ion , astronomy , quantum mechanics , physics , chromatography
One‐bond 37 Cl/ 35 Cl isotope effects on 13 C NMR chemical shifts were used to assign the 1 H and 13 C NMR spectra of bis(4‐chlorophenyl)sulfone, 4,5‐dichlorophthalic acid and 2,2 ′ ‐thiobis(4,6‐dichlorophenol). The chlorine‐bonded carbons showed characteristic peaks separated by about 4 ppb with a 3 : 1 area ratio, corresponding to the natural abundance of 35 Cl and 37 Cl. The determination of the chlorine‐bonded carbon signals based on the isotope effects was useful when the empirical additivity rules of the chemical shifts and several 2D NMR techniques were insufficient for a complete definitive assignment. Copyright © 2001 John Wiley & Sons, Ltd.