Structure and properties of 4-phenyl-5H-1,2,3-dithiazole-5-thione polyiodide with S−I+−S bridged complex

Treatment of 4-phenyl-5 H -1,2,3-dithiazole-5-thione with iodine in acetonitrile yielded crystalline product with thione-iodonium three-center halogen bond and triiodide anion bound with two iodine molecules by the typical halogen bonds. At the level of a theoretical study of electron density and it...

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Bibliographic Details
Published in:Structural chemistry 2020-10, Vol.31 (5), p.1729-1737
Main Authors: Bol’shakov, O. I., Yushina, I. D., Stash, A. I., Aysin, R. R., Bartashevich, E. V., Rakitin, O. A.
Format: Article
Language:English
Subjects:
Acetonitrile
Anions
Chemistry
Chemistry and Materials Science
Computer Applications in Chemistry
Electron density
Iodine
Original Research
Physical Chemistry
Raman spectra
Theoretical and Computational Chemistry
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Summary:Treatment of 4-phenyl-5 H -1,2,3-dithiazole-5-thione with iodine in acetonitrile yielded crystalline product with thione-iodonium three-center halogen bond and triiodide anion bound with two iodine molecules by the typical halogen bonds. At the level of a theoretical study of electron density and its gradients, the similarity of electronic properties of the central iodine atom in bridged moiety [S−I−S] + and in triiodide anion [I−I−I] − has been illustrated. The experimental and theoretical Raman spectra of iodonium salt are discussed: the assignment of the bands corresponding to the iodonium bridged fragment vibrations has been made on the basis of calculated ab initio data.
ISSN:1040-0400
1572-9001
DOI:10.1007/s11224-020-01584-y