Synthesis, Crystal Structures, Molecular Simulations for Hydrogen Gas Adsorption, Fluorescent and Antimicrobial Properties of Pyrazine-2,3-Dicarboxylate Complexes

Abstract

Eight new pyrazine-2,3-dicarboxylate complexes have been synthesized and structurally characterized. The pzdc ligand bridges two neighboring metal atoms to form a 1D chain in complexes 1, 3-8. The structure of the complex 2 is mononuclear. It is noted that when dimethylformamide was replaced by methanol, a 1-D double-chain structure of 3 was formed instead of the mononuclear structure of 2. The most interesting feature of 3 is the presence of C-H⋯Cu close hydrogen bonding interactions. In complexes, the pzdc ligand exhibits four kinds of coordination modes. The adjacent chains are held together by hydrogen bonds, C-H⋯π and π⋯π interactions, forming three-dimensional network. Complexes 4-8 exhibit strong fluorescent emission bands in the solid state at room temperature. Atomically detailed simulations were used to assess the potential of complexes in gas storage applications. Complexes 2 and 7 have showed antimicrobial activity on studied microorganisms. © 2013 Elsevier B.V. All rights reserved.