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Issue 10, 1998
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Conformation of 5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene: an experimental and theoretical NMR study

Abstract

Hybrid abinitio 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.

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Article type: Paper
DOI: 10.1039/A801405A
Citation: New J. Chem., 1998,22, 1079-1083

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

    M. Luisa Jimeno, I. Alkorta, J. Elguero, J. Edgar Anderson, R. María Claramunt and J. Luis Lavandera, New J. Chem., 1998, 22, 1079
    DOI: 10.1039/A801405A

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