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

Abstract

© 2020 Elsevier B.V. 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.