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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/35780
Title: 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
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
URI: http://hdl.handle.net/10261/35780
DOI: 10.1039/A801405A
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