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http://hdl.handle.net/10637/5530Conformation of 5,6,11,12-tetrahydrodibenzo [a,e ] cyclooctene : an experimental and theoretical NMR study
| Title: | Conformation of 5,6,11,12-tetrahydrodibenzo [a,e ] cyclooctene : an experimental and theoretical NMR study |
| Authors : | Jimeno, María Luisa Alkorta, Ibon Elguero, José Anderson, J. Edgar Claramunt, Rosa María Lavandera Díaz, José Luis |
| Keywords: | Compuestos heterocíclicos. |
| 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. |
| Description: | En: New Journal of Chemistry. ISSN 1144-0546. n. 22, 1998, págs 1079-1083 |
| URI: | http://hdl.handle.net/10637/5530 |
| Rights : | http://creativecommons.org/licenses/by-nc-nd/4.0/deed.es |
| Issue Date: | 30-Oct-1998 |
| Center : | Universidad San Pablo-CEU |
| Appears in Collections: | Medicina |
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