Synthesis, crystallographic structure, Hirshfeld surface analysis and DFT calculations of two salen-type halogenated Schiff-base Ni(II) complexes

Abstract

A detailed description of the crystal structure, Hirshfeld surface analysis and DFT calculations of two new salen-type halogenated Schiff-base Ni(II) complexes are reported. The crystallographic analysis indicates that halogen-atom play a key role in the formation and adjusting of self-assembled supramolecular dimer structures. Hirshfeld surface analysis also show that CH…X interactions are predominated the overall crystal packing. In order to gain a deep insight into the electronic features of the complex, density functional theory (DFT) was used for calculate HOMO and LUMO energies and molecular electrostatic potential of the title compounds. In addition, the variable temperature magnetic susceptibility measurements indicate that, probability due to a closer Ni…Ni distance, title compound exhibit weak ferromagnetic interactions at lower temperature.