NMR J(13C,13C) spin–spin coupling constants in pyridine-carboxaldehydes. Experimental and DFT-B3LYP studies
✍ Scribed by Oscar E. Taurian; Dora G. De Kowalewski; Jorge E. Pérez; Rubén H. Contreras
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 160 KB
- Volume
- 754
- Category
- Article
- ISSN
- 0022-2860
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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 accurac
Ab initio calculations using the equations of motion approach are reported for 'J( 13C"C) of the bridgehead bond in [ 1.1.1 I-, 12.1.1 I-, [2.2.1 I-, [2.2.2]-, [3.2.1 ]-propellane, bicyclobutane, bicyclopentane, bicyclohexane and tetracyclopentane. The results give an overall picture of the influenc