H₂C(X)–X···X^–(X = Cl, Br) Halogen Bonding of Dihalomethanes

Abstract

The dihalomethane-halide H 2 C(X)-X•••X -(X = Cl, Br) halogen bonding was detected in a series of the cis-[PdX(CNCy){C(NHCy)=NHC 6 H 2 Me 2 NH 2 }]X•CH 2 X 2 (X = Cl, Br) associates by single-crystal XRD followed by DFT calculations. Although ESP calculations demonstrated that the σ-hole of dichloromethane is the smallest among all halomethane solvents (the maximum electrostatic potential is only 2.6 kcal/mol), the theoretical DFT calculations followed

A Novel Family of Polyiodo‐Bromoantimonate(III) Complexes: Cation‐Driven Self‐Assembly of Photoconductive Metal‐Polyhalide Frameworks

“…Topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) is an efficient tool for the studies of various non‐covalent interactions in different complexes . Details of calculations for 1 – 3 are summarized in Table S4 (Supporting Information).…”

“…To pological analysiso ft he electron density distribution within the formalism of Bader's theory (QTAIM method) [34] is an efficient tool for the studies of variousn on-covalent interactions in different complexes. [35][36][37][38] Details of calculations for 1-3 are summarized in Table S4 (Supporting Information). To visualize the non-covalent interactions, reduced density gradient (RDG) analysisw as carried out; [39] RDG isosurfaces were plotted ( Figure 3a nd Figure 4).…”

Chlorobismuthates Trapping Dibromine: Formation of Two‐Dimensional Supramolecular Polyhalide Networks with Br2 Linkers

“…To investigate the nature of Br ··· Cl interactions and quantify their energies, we carried out DFT calculations and performed topological analysis of the electron density distribution within the formalism of Bader's theory (QTAIM method) for the fragments of 1 – 3 (atomic coordinates obtained by XRD were used). Previously, this approach has been successfully used by us in studies of different non‐covalent interactions (e.g., hydrogen, halogen, and chalcogen bonding, metallophilic interactions, stacking), and properties of coordination bonds in various transition metal complexes . The results are summarized in Table ; the contour line diagram of the Laplacian distribution ∇ 2 ϱ ( r ), bond paths, and selected zero‐flux surfaces for 1 are shown in Figure .…”

Polymeric Lead(II) Iodoacetate: Pb···I and I···I Non‐Covalent Interactions in the Solid State

“…Apart from fundamental interest, this special type of non‐covalent interactions provides attractive tools for design of functional materials and sensor systems . Currently, there exist several classes of organic “building blocks” which are especially widely applied when aiming formation of XB, in particular, iodoarenes, halogenated alkanes, polyhalides,, halogenated pyridines, etc. Halogenated carboxylic acids (both aromatic and aliphatic) are rarely utilized as XB building blocks, in particular with heavier halides where the formation of halogen bonds can be expected.…”