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.

Keywords:

• supramolecular network
• homosynthon
• polymer
• structure
• DFT calculation

Acknowledgments

The authors also thank Professor Seik Weng Ng for letting us use his software (Gaussian) facilities.

Funding

The authors would like to thank the Islamshahr Branch, Islamic Azad University,and Ferdowsi University of Mashhad, for financial support.

Supplementary Material

The crystal data file in CIF format was deposited on CCDC (No: 747737). This data can be obtained from the Cambridge data center, 12 Union Road, Cambridge, CB2, 1EZ, UK (Fax: [phone]; E-mail: [email protected])