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Conformational analysis of a 12-membered crown dithioether in the solid state and in solution

✍ Scribed by Vyacheslav V. Samoshin; Emmanuil I. Troyansky; Dmitry V. Demchuk; Rustem F. Ismagilov; Vyacheslav A. Chertkov; Sergei V. Lindeman; Victor N. Khrustalyov; Yury T. Struchkov

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 271 KB
Volume: 11
Category: Article
ISSN: 0894-3230
DOI: 10.1002/(sici)1099-1395(199804)11:4<241::aid-poc999>3.0.co;2-x

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✦ Synopsis

The solid-state molecular structure and the conformational behaviour in solution of the 12-membered crown dithioether 8-methyl-1,4-dioxa-7,10-dithiacyclododecane-5,12-dione were studied by x-ray crystallography, 1 H and 13 C NMR spectroscopy and molecular mechanics. The conformational rigidity of some constituent structural fragments allowed a detailed analysis of the structure and distribution of the conformers. A protocol for studies of multiconformational equilibrium was developed by means of the combined use of structure calculations and dynamic NMR measurements.

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