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High resolution 1 H NMR studies of cyclic N ‐nitrosamines
Author(s) -
Milewska M. J.,
Poloński T.
Publication year - 1994
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.1260321012
Subject(s) - geminal , chemistry , nitrogen atom , methylene , coupling constant , nmr spectra database , nuclear magnetic resonance spectroscopy , carbon 13 nmr satellite , computational chemistry , proton nmr , spectral line , crystallography , stereochemistry , fluorine 19 nmr , organic chemistry , group (periodic table) , physics , particle physics , astronomy
Molecular modeling by molecular mechanics (MM2) calculations were used to predict conformational preferences of cyclic N ‐nitrosamines. The results were compared with 1 H NMR data. The observed geminal coupling constants 2 J were considerably stronger for syn than for anti α‐methylene protons and thus appear to be very useful for configurational predictions. The long‐range 4 J couplings across the nitrogen atom were observed directly from the 1D spectra.