Computational Design of Hybrid Frameworks: Structure and Energetics of Two Me₃OF₃{^‐O₂C‐C₆H₄‐CO₂^‐}₃ Metal‐Dicarboxylate Polymorphs, MIL‐hypo‐1 and MIL‐hypo‐2

Abstract

Abstract The present paper aims at exploring the candidate hybrid structures of the Cr/trimesic acid system by assembling pre‐defined hybrid building‐blocks in direct space. Two possible hybrid building‐blocks were identified where the connection of the 1, 4 BDC molecules to an inorganic metal‐containing trimer forms a large supertetrahedron (ST) or alternatively a large supercube (SC). From existing topologies derived from the space filling packing of corner‐sharing cubes and tetrahedra, two candidates hybrid crystal structures were constructed. Lattice energy minimizations were performed on each candidate structure, as a preliminary step towards the estimation of their relative stabilities. This work further illustrates the computational design of very open hybrid frameworks using the concept of pre‐defined building blocks and their assembly in 3D space.