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Conformational characteristics of kessane studied by 600 MHz 1H NMR and molecular mechanics

✍ Scribed by Peter P. Lankhorst; Teris A. van Beek; Cornelis A. G. Haasnoot

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
605 KB
Volume
31
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The conformational characteristics of kessane were investigated by means of 600 MHz ^1^H NMR spectroscopy and molecular mechanics (MM2) calculations. Accurate vicinal ^1^H^1^H coupling constants were obtained by means of extensive computer simulations. These experimental values were compared with coupling constants calculated by the combined use of MM2 calculations and the generalized Karplus equation. It is shown that kessane adopts a single conformation in solution which is only slightly different from the conformation predicted by the MM2 calculations. The cyclopentane ring of kessane is characterized by a pure ~1~E conformation. The cycloheptane ring adopts a conformation which is situated precisely between the twist‐chair TC9 and the chair C5 conformation on the pseudo‐rotational pathway of the seven‐membered ring.

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