摘要
A new coordination polymer, [Mn(3,4-pybz)2]n·3(H2O)(1), has been hydrothermally synthesized from Mn Cl2·4H2O 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.
A new coordination polymer, [Mn(3,4-pybz)2]n·3(H2O)(1), has been hydrothermally synthesized from Mn Cl2·4H2O 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.
基金
supported by the Nature Scientific Research and Overall innovation plan major project of Shaanxi Provincial Education Office of China(No.2012KTCL03-16)
the National Natural Science Foundation of China(No.21373178)
the Nature Scientific Research Foundation of Shaanxi Provincial Education Office(No.2013Jk0668)
the National College Students'innovation and entrepreneurship training program(201310719002)
the special fund of Yan’an University(No.YDZ2013-10)
