Synthesis, crystal structure, and characterization of two new end-to-end 1D pseudohalide bridged manganese(III) complexes

Abstract

Two new Manganese (III) Schiff base complexes MnL 2 N 3 (1) and MnL 2 NCS (2) where HL is 4-bromo-2-[(Z)-{[2-(thiophen-2-yl)ethyl]imino}methyl]phenol) were synthesized and characterized by UV-Vis. absorption spectra, FT-IR, photoluminescence (PL) emission spectra, TGA Analyses, and single-crystal Xray diffraction technique. Structural studies reveal that the metal sites in all complexes are sixcoordinated by two phenoxy oxygen and two imine nitrogen atoms of two moles of Schiff base ligand, HL. The geometry around the metal center is twisted octahedral geometry with a MnN 4 O 2 (for 1) and MnN 3 O 2 S (for 2) chromophore. Hirshfeld surfaces associated with 2D ngerprint plots have been used to analyze intermolecular interactions in crystal packing. Computational study using Density Functional Theory (DFT) has been done (for 1) to elucidate the structural information and energy gap calculation between HOMO & LUMO. Crystal packing of both complexes shows the interchain π π stacking interactions between one-dimensional chains.