Synthesis, Single Crystal X-Ray Structure, Theoretical Studies of Triple-{MnIII-Schiff-Base}-Decorated Molybdate

The design and synthesis of magnets with low dimensionality is currently an attractive research topic. The reaction of a Schiff base metal complex with simple molybdate has led to the formation of a new {Mn-III-Schiff-base}-decorated molybdate heterometallic cluster, [{Mn(salpn)(H2O)}(3)MoO4](CH3COO)2H(2)O (1) (salpn = N,N'-(1,3-propylene)bis(salicylideneiminate)). The hybrid aggregate was characterized using a range of methods including elemental analysis, single crystal x-ray diffraction, Infrared spectra (IR) spectroscopy, and x-ray structural analysis. The crystals of 1 are hexagonal: P6(3)/m, a = 14.027(5) angstrom, c = 17.487(5) angstrom, V = 1142.6(3) angstrom(3). Structural analyses indicate that we report on the preparation of the first triple metallic-oligomer held by orthomolybdate. Density functional theoretical calculation (DFT) studies have been performed to calculate electronic structure and potential energy landscapes. Additionally, the magnetic property of 1 indicates an antiferromagnetic coupling between the metal centers in the complex.