Metal Complexes Of The Theoretical Studies Of Magnetic Molecules

In the past several decades, molecular magnetism has been developing so fast and has become a newly arisen front study realm. In this thesis, we selected three kinds of molecular magnetism materials and studied their magnetism, respectively. The key contents: (1). We computed and studied the materials about the p-aminobenzoic-bridged binuclear copper compound. Adopting the whole basis sets "SV/ TZVP" and the valence basis set "LanL2DZ", we computed its' magnetic exchange coupling constant J values by combining mixed Density Functional Theory B3LYP and Broken symmetry Approach put forward by Noodleman. The J values are equal to -34.51cm-1 and -61.81cm-1, respectively. The experimental Jvalue is equal to -40.63 cm-1. Their differences are small. Immediately after, we used the simplification models which were obtained by replacing the bridging ligand and the bottom ligand using some simple ligand and computed the J values using above method and theory. Their J values are near to the whole molecule J value. In consideration of the calculation measures and the purpose of study, we selected the simple molecule model 5 in the above models and studied the relation between magnetism and structure. The molecular antiferromagnetism increases with the increasing of the bridging angle O-C-O(o). When 0>118.623 degrees, the molecular antiferromagnetism increases with the decreasing of the spin density on the Cu in its triplet state. But when0