Magnetism of Dinuclear Co (II) complexes, theoretical investigation of Single-Molecule Magnet

Abstract

One of the most complicated chemical environments, when two metallic paramagnetic centers are magnetically interacted via in between magnetic ligand, and such a four di-cobalt coordination compounds, synthesized and published systems was chosen in this work to deduce problematic magnetic properties, and according to HOMO-LUMO gaps being investigated theoretically our second tetrazine ligand di-cobalt was the most chemically reactive and has most magnetic interactions among its sites, also Magnetic Coupling Constant (J) Analysis have been conducted via Noodleman, Bencini, and Yamaguchi Approaches for all our studied systems, and Noodleman’s method was the most successful predominantly with exception to Albold system,  finally Spin Density Analysis performed between Mulliken, and Loewdin methodologies for all systems, and Mulliken population densities have more accuracy, and relevance.