Citation: TANG Long, FU Feng, HOU Xiang-Yang, WANG Ji-Jiang, WANG Zao. A 3-D Metal-organic Framework Mn(Ⅱ) Complex with Ant Net Constructed from 3-Pyridin-4-yl-benzoic Acid[J]. Chinese Journal of Structural Chemistry, ;2014, 33(12): 1836-1842. doi: 10.14102/j.cnki.0254-5861.2011-0319 shu

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

1.
Yan'an University, Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an, Shaanxi 716000, China

Corresponding author: FU Feng,
Received Date: 3 April 2014
Available Online: 3 July 2014
Fund Project: the National Natural Science Foundation of China (No. 21373178) (No. 2012KTCL03-16) the Nature Scientific Research Foundation of Shaanxi Provincial Education Office (No. 2013Jk0668) (No. 21373178) the National College Students' innovation and entrepreneurship training program (201310719002) (No. 2013Jk0668)

A new coordination polymer, [Mn(3,4-pybz)₂]_n·3(H₂O) (1), has been hydrothermally synthesized from MnCl₂·4H₂O 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.
- manganese(Ⅱ) complex,
- topology,
- magnetic properties,
- theoretical study
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