分类： 化学 >> 物理化学 提交时间： 2017-11-05 合作期刊: 《结构化学》
摘要： A new Mn(II) complex, [Mn0.5(tdc)0.5(L)]2n (1, H2tdc = 2,5-thiophenedicarboxylic acid, L = 3-(2-pyridyl)pyrazole), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single-crystal X-ray diffraction analysis, elemental analyses, IR, TG and UV spectrum. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the orthorhombic system, space group Pnna with a = 11.5184(6), b = 16.8399(8), c = 11.7249(5) Å, V = 2274.26(19) Å3, Z = 4, Dc = 1.505 g/cm3, μ = 0.715 mm-1, Mr = 515.41, F(000) = 1052, the final R = 0.0336 and wR = 0.0802 with I > 2σ(I). It exhibits a one-dimensional zigzag-chain structure, which was stabilized through intermolecular C–H···O and intramolecular N–H···O hydrogen bonding interactions. Moreover, we analyzed Natural Bond Orbital (NBO) by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Mn(II) ion.
分类： 化学 >> 物理化学 提交时间： 2017-11-05 合作期刊: 《结构化学》
摘要： A coordination polymer [Mn2(ctpt)2(aic)2]n (1, ctpt = 2-(4-chloro-phenyl)-1H-1,3,7,8- tetraaza-cyclopenta[l]phenanthrene, H2aic = 5-amino-isophthalic acid) was hydrothermally designed and synthesized. The complex was characterized by elemental analysis, IR spectroscopy, single-crystal X-ray diffraction, and thermogravimetric analysis (TGA). Each Mn(II) atom is linked by the aic ligands with neighbor Mn(II) atoms, forming an infinite one-dimensional (1D) double-chain structure. Complex 1 crystallizes in monoclinic, space group C2/c, with a = 18.23(1), b = 17.27(1), c = 16.69(1) Å, V = 4814.0(7) Å3, C27H16ClMnN5O4, Mr = 564.84, Dc = 1.559 g/cm3, μ(MoKα) = 0.706 mm-1, F(000) = 2296, Z = 8, the final R = 0.0487 and wR = 0.1269 (I > 2σ(I)). The 1D chain structure of complex 1 is stable below 458 ℃. In addition, to elucidate the essential electronic characters of this complex, theoretical calculation analysis of 1 was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.
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