DFT-BS study on the magnetic coupling interaction in a series of (R-Bpmp)MnII2(μ-OAc)2 complexes

The magnetic properties of a series of dinuclear MnII systems are investigated by the calculations based on density functional theory combined with broken-symmetry approach (DEF-BS). It is found that there are weak antiferromagnetic interactions in these systems with different bridging ligands. The changing trend of the magnetic coupling constants J indicates that with the electronegativity of the increasing bridging ligands, the antiferromagnetic coupling interaction is weakened. The analyses of the magnetic orbitals and the spin densities show that the weakly antiferromagnetic couplings in these systems are due to the vertical magnetic d orbitals and the weak spin delocalization. These results should be instructive for the design of new molecular magnetic materials.

Graphical abstractThe mechanisms of the magnetic coupling interactions in a series of dinuclear Mn(II) complexes with different R-Bpmp ligands are investigated by the DFT-BS approach.Figure optionsDownload full-size imageDownload as PowerPoint slideResearch highlights► Dinuclear MnII systems with different R-Bpmp ligands. ► Density functional theory combined with broken-symmetry approach (DEF-BS). ► Antiferromagnetic couplings weaken as electronegativity of bridging ligands increasing.