THEORETICAL INVESTIGATION OF SUPRAMOLECULAR Br···Br AND I···I CONTACTS IN TITANIUM, VANADIUM, AND TANTALUM CHALCOGENIDES

Abstract

Short supramolecular Br···Br and I···I contacts in chalcogenides Ti4Se9I6, V4S9Br4, Ta4S9Br8, and Ta4Se9I8 with a square {M4Q9} core are theoretically studied by quantum chemical calculations within the density functional theory (ωB97XD/DZP-DKH) and the QTAIM topological analysis of the electron density distribution.