Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies

Andrey N Usoltsev,Alexander S Novikov,Boris A Kolesov,Katerina V Chernova,Pavel E Plyusnin,Vladimir P Fedin,Maxim N Sokolov,Sergey A Adonin

doi:10.1016/j.molstruc.2020.127949

Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies

Andrey N Usoltsev, Alexander S Novikov + Show 6 more

https://doi.org/10.1016/j.molstruc.2020.127949

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Journal: Journal of Molecular Structure	Publication Date: Feb 22, 2020
Citations: 6

Affiliation: Siberian Branch of the Russian Academy of Sciences, Nikolaev Institute of Inorganic Chemistry, St Petersburg University, Novosibirsk State University, National Research Irkutsk State Technical University, Kazan Federal University, South Ural State University

#Halogen Contacts #X-ray Diffractometry + Show 8 more

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Abstract

Triiodide salts of pyridinium-type cations CatI3 (cat = 1,2-MePy (1), 1,2,6-MePy (2) and 1,2,4,6-MePy (3) were prepared and characterized by X-ray diffractometry. In the cases of 1 and 2, formation of supramolecular anionic dimers {(I3)2}2- was observed in solid state (I⋯I = 3.685 and 3.912 Å, respectively), while in 3 triiodides remain isolated. The features of I⋯I contacts were studied by theoretical methods and Raman spectroscopy.

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