Synthesis, structural, thermal, Hirshfeld surface and DFT studies on a new hybrid compound: bis[4-(dimethylamino)pyridinium] tetrachloridomanganate(II)

Abstract

A new organic-inorganic hybrid compound (1) based on 4-(dimethylamino)pyridine and manganese(II), MnCl4(C7H11N2)2, has been synthesized and its structure determined by single-crystal X-ray diffraction, infrared and Raman spectroscopy, Hirshfeld and thermal analysis. At room temperature, 1 crystallizes in the centrosymmetric space group P-1. The structure is built up on isolated [MnCl4]2- anions and 4-(dimethylamino)pyridinium (C7H11N2)+ cations connected by a network of N–H···Cl, C–H···Cl, and π-π supramolecular interactions. The 3 D Hirshfeld surface calculations were performed to investigate the quantitatively relative contribution of these interactions in the crystal packing. The thermal behavior of 1 was characterized by TGA/DTA analysis and Density Functional Theory (DFT); there is a good comparison between the experimental and computed results.