A 3-D Metal-organic Framework Mn(Il) Complex with Ant Net Constructed from 3-Pyridin-4-yl-benzoic Acid

作者：Tang Long; Fu Feng^*; Hou Xiang Yang; Wang Ji Jiang; Wang Zao

来源：Chinese Journal of Structural Chemistry, 2014, 33(12): 1836-1842.

• manganese(II) complex
• topology
• magnetic properties
• theoretical study

A new coordination polymer, [Mn(3,4-pybz)(2)](n)center dot 3(H2O) (1), has been hydrothermally synthesized from MnCl2 center dot 4H(2)O and an unsymmetrical 3-pyridin-4-yl-benzoic acid (3,4-Hpybz), and characterized by IR, elemental analysis, thermogravimetric analysis, and singlecrystal X-ray diffraction. In complex 1, each 3,4-pybz ligand represents a three-connected node to combine with the six-connected Mn(II) ions, generating a 3D binodal (3,6)-connected ant network. In addition, magnetic investigations reveal that complex 1 exhibits an antiferromagnetic behavior. According to the crystal structure, the full-geometrical optimization of complex 1 was carried out by using hybrid DFT methods at the B3LYP/6-31G(d) level. Meantime, the DFT-BS approach was applied to study the magnetic coupling behavior for complex 1, and the result reveals that the calculated exchange coupling constants J were in good agreement with the experimental data.

• 出版日期2014
• 单位延安大学