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

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.