1H and 13C NMR chemical shifts and spin-spin coupling constants in trans- and cis-decalins
Copyright (c) 2005 John Wiley & Sons, Ltd.
| Publié dans: | Magnetic resonance in chemistry : MRC. - 1985. - 43(2005), 8 vom: 27. Aug., Seite 639-46 |
|---|---|
| Auteur principal: | |
| Autres auteurs: | , |
| Format: | Article |
| Langue: | English |
| Publié: |
2005
|
| Accès à la collection: | Magnetic resonance in chemistry : MRC |
| Sujets: | Journal Article Carbon Isotopes Naphthalenes Protons decalin 88451Q4XYF |
| Résumé: | Copyright (c) 2005 John Wiley & Sons, Ltd. 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 |
|---|---|
| Description: | Date Completed 07.11.2005 Date Revised 15.11.2012 published: Print Citation Status MEDLINE |
| ISSN: | 1097-458X |