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Closed Access item Conformation of 5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene: an experimental and theoretical NMR study

Authors:Jimeno, M. Luisa
Alkorta, Ibon
Elguero, José
Anderson, J. Edgar
Claramunt, Rosa María
Lavandera, José Luis
Keywords:13C NMR experiments, 1HNMR, GIAO-DFT calculations : 13CNMR
Issue Date:1998
Publisher:Royal Society of Chemistry (Great Britain)
Citation:New Journal of Chemistry (22) : 1079-1083 (1998)
Abstract: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.
Publisher version (URL):http://dx.doi.org/10.1039/A801405A
Appears in Collections:(CENQUIOR) Artículos

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