“…In order to confirm or deny the hypothesis on the existence of these supramolecular contacts and quantify their energies from a theoretical point of view, we carried out DFT calculations and performed topological analysis of the electron density distribution within the framework of Bader’s theory (QTAIM method) for models 1 ·(CHBr 3 ) 6 , 2 ·(CHBr 3 ) 6 , 2 ·(CHI 3 ) 6 , 1 ·(CHBr 3 ) 8 , 2 ·(CHI 3 ) 8 , and 2 ·(CHI 3 ) 8 supramolecular clusters (Supporting Information, Table S1). This approach has already been successfully used by us in studies of different noncovalent interactions (e.g., hydrogen, halogen and chalcogen bonding, metallophilic interactions, π-stacking) in various organic, organometallic and coordination compounds. ,,,,,− Results are summarized in Table ; the contour line diagrams of the Laplacian distribution ∇ 2 ρ( r ), bond paths, and selected zero-flux surfaces are shown in Figure . To visualize the studied noncovalent interactions, reduced density gradient (RDG) analysis was also carried out, and RDG isosurfaces were plotted (Figure ).…”