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13C NMR and force field investigations of hydrindane conformations

✍ Scribed by Hans-Jörg Schneider; Nghe Nguyen-ba

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
359 KB
Volume
18
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

^13^C NMR shifts of trans‐ and cis‐annelated bicyclo[4.3.0]nonanes with substituents R in position 8 (R  H, OH, Cl, Br) and 1‐hydroxy derivatives were analysed on the basis of force field calculated torsional angles using Allinger's MM1 program. Shielding increments for the 6 membered ring agree with corresponding cyclohexane values within ± 0.8 ppm maximal deviation. ^13^C NMR line shape analysis with cis‐hydrindane between 148 and 180 K yielded Δ__H__* = 37.0 ± 0.4 kJ mol^−1^ and Δ__S__* = 28 J mol^−1^ K^−1^ for the topomerization. The force field calculated reaction profile showed Δ__H__* = 37 kJ mol^−1^, in close agreement.

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