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

被引：0
|
作者：
Jimeno, ML
Alkorta, I
Elguero, J
Anderson, JE
Claramunt, RM
Lavandera, JL
机构：
[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain
[2] Univ London Univ Coll, Christopher Ingold Labs, Dept Chem, London WC1H 0AJ, England
[3] Univ Nacl Educ Distancia, Fac Ciencias, Dept Quim Organ & Biol, E-28040 Madrid, Spain
来源：
NEW JOURNAL OF CHEMISTRY | 1998年 / 22卷 / 10期
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中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Hybrid ab initio calculations (GIAO/B3LYP/6-31G*) together with new DNMR 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 chair C and twist-boat TB conformations. Lineshape analysis of the H-1 NMR spectra has been carried out at several temperatures using an estimated set of Karplus-type vicinal coupling constants.
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页码：1079 / 1083
页数：5
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