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Conformational analysis of a 12‐membered crown dithioether in the solid state and in solution
Author(s) -
Samoshin Vyacheslav V.,
Troyansky Emmanuil I.,
Demchuk Dmitry V.,
Ismagilov Rustem F.,
Chertkov Vyacheslav A.,
Lindeman Sergei V.,
Khrustalyov Victor N.,
Struchkov Yury T.
Publication year - 1998
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199804)11:4<241::aid-poc999>3.0.co;2-x
Subject(s) - chemistry , conformational isomerism , molecular mechanics , solid state , nuclear magnetic resonance spectroscopy , molecular conformation , molecular dynamics , chemical solution , computational chemistry , solid state nuclear magnetic resonance , molecular model , stereochemistry , crystallography , molecule , organic chemistry , nuclear magnetic resonance , physics
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. © 1998 John Wiley & Sons, Ltd.