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

Autor:	Oleg Bol'shakov, I. D. Yushina, Ekaterina V. Bartashevich, Oleg A. Rakitin, Rinat R. Aysin, Adam I. Stash
Rok vydání:	2020
Předmět:	chemistry.chemical_compound Crystallography Polyiodide Halogen bond chemistry Halogen Ab initio Molecule Moiety Physical and Theoretical Chemistry Triiodide Condensed Matter Physics Acetonitrile
Zdroj:	Structural Chemistry. 31:1729-1737
ISSN:	1572-9001 1040-0400
Popis:	Treatment of 4-phenyl-5H-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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::214a0469149075ee13831578d064a7ee https://doi.org/10.1007/s11224-020-01584-y Zobrazit plný text záznamu Full text from SpringerLink