CONFORMATION OF 5,6,11,12-TETRAHYDRODIBENZO[A,E]CYCLOOCTENE - AN EXPERIMENTAL AND THEORETICAL NMR-STUDY

Authors
JIMENO ML ALKORTA I ELGUERO J ANDERSON JE CLARAMUNT RM LAVANDERA JL
Citation
Ml. Jimeno et al., CONFORMATION OF 5,6,11,12-TETRAHYDRODIBENZO[A,E]CYCLOOCTENE - AN EXPERIMENTAL AND THEORETICAL NMR-STUDY, New journal of chemistry, 22(10), 1998, pp. 1079-1083
Citations number
16
Categorie Soggetti
Chemistry
Journal title
New journal of chemistry → ACNP
ISSN journal
11440546
Volume
22
Issue
10
Year of publication
1998
Pages
1079 - 1083
Database
ISI
SICI code
1144-0546(1998)22:10<1079:CO5-AE>2.0.ZU;2-1
Abstract
Hybrid ab initio calculations (GIAO/B3LYP/6-31G) together with new DN MR experiments (H-1 and C-13) 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 chai r C and twist-boat TB conformations. Lineshape analysis of the H-1 NMR spectra has been carried out at several temperatures using an estimat ed set of Karplus-type vicinal coupling constants.