Synthesis, characterization and computational study of 1D-MOFs of Co (II)

Two new metal–organic frameworks {[Co(pBrBz)(H2O)2](pBrBz)(H2O)} n (1) and {[Co(pBrBz)2(pBrBzH)(4,4′-bpy)]} n (2) (4,4′-bpy=4,4′-bipyridine; pBrBzH=p-bromobenzoic acid) have been synthesized by solvothermal method and characterized by single-crystal X-ray diffraction and thermogravimetric analysis. The structure of (1) reveals an infinite linear 1D chain with a Co···Co short separation in which each pBrBz ligand bridges two adjacent Co(II) ions. Compound (2) is a neutral linear polymer of cobalt; every two adjacent chain are orderly packed via intermolecular interactions, combined stacking interactions, weak hydrogen and halogen bonds are responsible of 3D supramolecular architecture. The thermal decomposition of both complexes has been investigated and shows a long-range temperature stability. DFT calculations carried out on ligands are schematically illustrating the nature of solid-state architecture of (2).