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 {MnIII-Schiff-base}-decorated molybdate heterometallic cluster, [{Mn(salpn)(H2O)}3MoO4](CH3COO)·2H2O (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 of1are hexagonal:P63/m, a = 14.027(5) Å, c = 17.487(5) Å,V= 1142.6(3) Å3. 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 of1indicates an antiferromagnetic coupling between the metal centers in the complex.Keywords:Schiff base;heterometallic cluster;density functional theory;magnetic behavior