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1 H and 13 C NMR chemical shifts and spin–spin coupling constants in trans ‐ and cis ‐decalins
Author(s) -
Dodziuk Helena,
Jaszuński Michał,
Schilf Wojciech
Publication year - 2005
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.1598
Subject(s) - chemistry , coupling constant , spin (aerodynamics) , chemical shift , coupling (piping) , nuclear magnetic resonance , thermodynamics , physics , quantum mechanics , mechanical engineering , engineering
The NMR parameters characterizing the spectra of trans ‐ and cis ‐decalins were determined from theoretical calculations and experimental spectra. The calculated values of the shielding constants are in good agreement with the measured chemical shifts, with a small but noticeable difference in accuracy for the bridgehead atoms. Of all the spin–spin coupling constants, only most of 1 J (C,C) and 1 J (C,H) values could be extracted from the spectra, and the corresponding computed values are in good agreement with experiment. It appears that the applied density functional theory (DFT) approach overestimates slightly the J (C,C) coupling and underestimates the differences between one‐bond 1 J (C,H) coupling constants. For all these constants [ J (C,C), J (C,H) and J (H,H)] through one to three bonds, which could not be obtained experimentally, the predicted values are in good agreement with the general rules relating spin–spin coupling to the number and spatial arrangement of the intervening bonds. Copyright © 2005 John Wiley & Sons, Ltd.