Werner type clathrates involving guest benzoic acid and benzoate in discrete Mn(II) hosts: Experimental and theoretical studies

Abstract

Two Werner type clathrates, viz. [Mn(phen)2Cl2]·bzH (2) and [Mn(phen)2Cl(H2O)]·4–NO2bz·3H2O (3) [phen = 1,10-phenanthroline, bzH = benzoic acid 4–NO2bz = 4-nitrobenzoate], have been synthesized from a complex precursor [Mn(phen)2Cl2] (1). The synthesized compounds have been characterized by X-ray crystal structure analysis, FT-IR, electronic spectra, ESR and TGA. The crystal structure of the clathrates reveal the self-assembled inclusion of bzH and 4–NO2bz in discrete monomeric Mn(II) hosts. The enclathration of the guest molecules in the host monomers of the Mn(II) complexes brings rigidity to the structures. The supramolecular assemblies involving various non-covalent interactions observed in the solid state of compounds 1 and 2 have been analysed energetically using DFT calculations and rationalized using MEP surfaces and NCI plot index computational tools. The studies reveal the cooperativity between π–π and CH⋯Cl interactions in 1 and the stabilization of a self assembled bzH dimer in 2. The microbial activities have been investigated for the compounds.