Abstract
Analysis of iodine-derived chalcogenazolo(ino)quinolinium mono- and triiodides shows that the covalently bonded iodine atoms in the fragments C(sp2)–I and C(sp3)–I differ significantly in iodide–iodine halogen bonding ability. The local and integrated characteristics of kinetic, potential, and total electronic energy for C–I covalent bond have been examined. It has been found that both delocalization indices of iodine covalent bond and the total electronic energy density integrated over carbon–iodine interatomic surface can be used as quantitative criteria of iodine-derived cation ability to form the halogen bond with triiodide anion in crystals.
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