Synthesis, structure and non-covalent interactions of 5-methyl-2,3-dihydrothiazolo[2,3-b]thiazolium halides

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Abstract

2,3-Dihydrothiazolo[2,3- b ]thiazolium iodides and bromide were obtained for the first time by the cyclization of corresponding metallyl- and propinylsulfanyl derivatives of 1,3-thiazole with iodine and bromine in dichloromethane without heating and the use of strong acids. The structure of the obtained compounds was studied by 1H, 13C{1H} NMR spectroscopy. Structure of the 3-iodomethyl-3,5-dimethyl-2,3-dihydrothiazolo[2,3- b ][1,3]thiazolium heterocyclic system is characterized by the X-ray analysis. The bonding in the heterocyclic system and non-covalent cation-anion interactions are analyzed on the basis of quantum chemical calculations with periodic boundary conditions; I···S chalcogen bond is discussed.

About the authors

N. M Tarasova

South Ural State University (National Research University)

Email: tarasovanm@susu.ru

I. D Yushina

South Ural State University (National Research University)

D. G Kim

South Ural State University (National Research University)

V. V Sharutin

South Ural State University (National Research University)

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