UoC‐10: Exploring the Packings of Chiral Copper(II) Paddle‐Wheel Based Metal‐Organic Cages (MOCs).

Sebastian, Sean S.; Lee, Hyunsong; Badarukhiya, Satish; Christoffels, Ronja K.; Gebauer, Jan M.; Ruschewitz, Uwe

The fluorination of the central ring of 1,3,5‐benzene‐tris‐(meta‐benzoate) (referred to as BTMB) leads to a twisted tritopic linker which reacts with copper(II) ions to assemble into octahedral (pseudospherical) metal‐organic cages (MOCs) with paddle‐wheel units at their vertices. In this work, the different sphere packings of these MOCs are explored in detail together with their material properties, which closely resemble those of copper‐based metal‐organic frameworks (MOFs). Theoretical investigations of the linkers are carried out to analyze the energetic barrier imposed by the fluorine substituents to form the observed atropisomers.

DENSITY functional theory; SPHERE packings; SINGLE crystals; ATROPISOMERS; X-ray diffraction; COPPER

Chemistry - A European Journal, 2024, Vol 30, Issue 61, p1

0947-6539

Academic Journal

10.1002/chem.202402334