标题：DFT-BS study on the magnetic coupling interaction in a series of (R-Bpmp)Mn~II_2(μ-OAc)_2 complexes
作者：Wang, L.-L.;Sun, Y.-M.;Lin, X.-J.;Liu, C.-B.
作者机构：[Wang, L.-L] Key Lab of Colloid and Interface Chemistry, Shandong University, Ministry of Education, Jinan 250100, China;[ Sun, Y.-M] School of Munici 更多
会议名称：12th International Conference on Molecule-Based Magnets (ICMM)
会议日期：OCT 08-12, 2010
来源：Polyhedron: The International Journal for Inorganic and Organometallic Chemistry
关键词：Broken-symmetry approach;Density functional theory;Dinuclear manganese(II) complex;Magnetic interaction mechanism
摘要：The magnetic properties of a series of dinuclear Mn~II 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.