Experimental and computation studies of a Zn(II) coordination complex with isophthalic acid and benzimidazole as ligands

Abstract

The complex [Zn(C7N2H6)2(C8O4H5)2] was synthesized by benzimidazole (bim), isophthalic acid (ipH2) and ZnCl2. The Zn2+is four coordinated and connected to two benzimidazoles and two isophthalic acids via monodentate coordination. The complex is a monomer which form a 3D network, through the π-π interactions and hydrogen bonds. In Hirshfeld surface analysis, the spots on the de and dnorm surfaces indicate the donor or acceptor of hydrogen bonds. The IR spectra, UV spectra, fluorescence property and TG analysis are researched. The IR data shown that the coordinated carboxyl group is in monodentate coordination mode. The fluorescent shown the maximum emission wavelength is 394 nm for the complex and it is probably due to the π-π* transition occurs when Zn2+ is ligated to the ligands. TG result demonstrated the final residue maybe ZnO. The molecular orbitals, bond order analysis, natural population analysis, second-order perturbation energy analysis, and AIM analysis were also performed.