Homosynthon robustness in the stabilization of new 1D polymeric mercury(II) complex with anthranilic acid ligand and generation of 3D supramolecular network: Experimental and DFT studies

Abstract

A new mercury(II) bromide coordination polymer of anthranilic acid (Ant), {[Hg2(μ2-Br)3(μ3-Br)(Ant)].[Ant]}n, was synthesized and characterized. The structure determination revealed that coordinated and noncoordinated forms of anthranilic acid create strong hydrogen bonding via carboxylate groups as a supramolecular R22(8) homosynthon. Because of the existence of a rare coordination mode of ligand, theoretical calculations on the stability of the fragment models of [Hg6Br12(Ant)2](Ant)2 (with synthon) and Hg6Br12(Ant)2 (without synthon) have been performed using density functional theory. The results showed that the robust homosynthon has the important role on the stabilization of structure with the scarce binding mode of ligand.