The role of charge transfer in halogen bonding is the subject of an ongoing debate and controversy. It is clear from experimental data that charge transfer occurs in halogen bonds, but its contribution to the energetics of the interaction can be evaluated only computationally. Since the charge transfer is not a physically well-defined property, there are multiple computational approaches, which...

Six novel halogen-bonded cocrystals of 1,3,5-triiodo-2,4,6-trifluorobenzene with three structural isomers benzoylpyridine have been synthesized mechanochemically and by crystallization from solution, five which were structurally characterized. In four cocrystals, is a ditopic halogen-bond acceptor participating in halogen bonding both pyridine nitrogen carbonyl oxygen atoms, while one cocrystal...

Chiral phase transitions were studied in a self-assembled 2,6-dibromoanthraquinones supramolecular system prepared on Au(111) using scanning tunneling microscopy. As the molecules were deposited at about 150 K, they formed heterochiral chevron structures (a racemate) consisting of two alternating prochiral molecular rows. When the as-deposited sample was warmed to 300 K followed by cooling to 8...

Trends in the properties of normal valent and multivalent halogen-oxygen bonding are examined for the isomers of the halogen polyoxide families of the types (YXO2) and (YXO3), Y = Cl, Br, I, H, CH(3), X = Cl, Br, I. A qualitative model is formulated on the relationship between the X-O bond distance variations, the ionic character of the bonding, and the degree of halogen valence. The relative s...

The title trihalogenated nitro-benzene derivatives, C6H2Br3NO2 and C6H2Br2INO2, crystallize in triclinic and monoclinic cells, respectively, with two mol-ecules per asymmetric unit in each case. The asymmetric unit of the tri-bromo compound features a polarized Br(δ+)⋯Br(δ-) inter-molecular halogen bond. After substitution of the Br atom in the para position with respect to the nitro group, the...

•Interfacial halogen-halogen bonds are introduced in 2D/3D hybrid perovskite•Interfacial suppress phase separation•Mixed halogen perovskite devices achieve long-term operational stability Perovskite-silicon tandem photovoltaics represent the most promising next-generation photovoltaic technology and could revolutionize current silicon-based technology. However, lifetimes of perovskite-silicon s...