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Título : Conformation of 5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene: an experimental and theoretical NMR study
Autor : Jimeno, M. Luisa, Alkorta, Ibon, Elguero, José, Anderson, J. Edgar, Claramunt, Rosa María, Lavandera, José Luis
Palabras clave : 13C NMR experiments
GIAO-DFT calculations : 13CNMR
Fecha de publicación : 1998
Editor: Royal Society of Chemistry (Great Britain)
Resumen: Hybrid ab initio calculations (GIAO/B3LYP/6-31G*) together with new DNMR experiments (1H and 13C) have been used to clarify the problem of the conformation of 5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene. The carbon-13 chemical shifts have been assigned unambiguously to the chair C and twist-boat TB conformations. Lineshape analysis of the 1H NMR spectra has been carried out at several temperatures using an estimated set of Karplus-type vicinal coupling constants.
Versión del editor:
DOI: 10.1039/A801405A
Citación : New Journal of Chemistry (22) : 1079-1083 (1998)
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