Synthesis, crystal structure, DFT calculations, and Hirshfeld surface analysis of a chlorido-bridged 1D manganese(II) coordination polymer

Abstract A novel 1D Mn(II) coordination polymer, namely, [Mn 3 (bpz) 2 (MeCN) 2 Cl 6 ] n ( 1 ) was synthesized by a solvothermal method based on bpz and MnCl 2 , where bpz is di(1 H -pyrazol-1-yl)methane. The X-ray diffraction data show that the crystal structure of complex 1 is a one-dimensional polymer with two different coordination modes of the Mn(II) ions. The structure was modelled with Density Functional Theory (DFT) calculations and the intermolecular interactions were analyzed using the Hirshfeld surface method.