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

Abstract

Abstract Two new Manganese (III) Schiff base complexes MnL2N3 (1) and MnL2NCS (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 X-ray diffraction technique. Structural studies reveal that the metal sites in all complexes are six-coordinated 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 MnN4O2 (for 1) and MnN3O2S (for 2) chromophore. Hirshfeld surfaces associated with 2D fingerprint 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\(\cdots\)π stacking interactions between one-dimensional chains.