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

Samoshin, Vyacheslav V. and Troyansky, Emmanuil I. and Demchuk, Dmitry V. and Ismagilov, Rustem F. and Chertkov, Vyacheslav A. and Lindeman, Sergei V. and Khrustalyov, Victor N. and Struchkov, Yury T. (1998) Conformational analysis of a 12-membered crown dithioether in the solid state and in solution. Journal of Physical Organic Chemistry, 11 (4). pp. 241-253. ISSN 0894-3230. doi:10.1002/(SICI)1099-1395(199804)11:4<241::AID-POC999>3.0.CO;2-X.

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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, H-1 and C-13 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. (C) 1998 John Wiley & Sons, Ltd.

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URLURL TypeDescription<241::AID-POC999>3.0.CO;2-XDOIArticle;2-X/abstractPublisherArticle
Ismagilov, Rustem F.0000-0002-3680-4399
Additional Information:Copyright © 1998 John Wiley & Sons. Issue published online: 4 DEC 1998. Article first published online: 4 DEC 1998. Manuscript Accepted: 29 SEP 1997. Manuscript Revised: 20 AUG 1997. Manuscript Received: 22 MAY 1997. NTAS. Grant Number: 94-1914 Russian Foundation for Basic Research. Grant Number: 94-03-09296
Funding AgencyGrant Number
Russian Foundation for Basic Research94-03-09296
Subject Keywords:crown dithioether; conformational analysis; multicomponent equilibrium thioether macrocyclic chemistry; resolution nmr-spectra; coupling-constants; thiocrown ethers; molecular-structure; automated-analysis; crystal-structure; polythioethers; distance; design
Issue or Number:4
Record Number:CaltechAUTHORS:20130821-160730344
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:40862
Deposited By: Whitney Barlow
Deposited On:29 Aug 2013 20:33
Last Modified:10 Nov 2021 00:09

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