Synthesis, Crystal Structure, Theoretical Calculations, and Photoluminescent Property of a Mn(II) Complex Assembled by 5-Amino-isophthalic Acid and Phen Ligands
刘伟;李慧明;闫丽;王庆伟;徐磊
a (College of Computer Science, Jilin Normal University, Siping, Jilin 136000, China)
b (College of Chemistry, Jilin Normal University, Siping, Jilin 136000, China)
c (College of Foreign Languages, Jilin Normal University, Siping, Jilin 136000, China)
Synthesis, Crystal Structure, Theoretical Calculations, and Photoluminescent Property of a Mn(II) Complex Assembled by 5-Amino-isophthalic Acid and Phen Ligands
LIU Wei;LI Hui-Ming;YAN Li;WANG Qing-Wei;XU Lei
a (College of Computer Science, Jilin Normal University, Siping, Jilin 136000, China)
b (College of Chemistry, Jilin Normal University, Siping, Jilin 136000, China)
c (College of Foreign Languages, Jilin Normal University, Siping, Jilin 136000, China)
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 hydrother- mally designed and synthesized. The complex was characterized by elemental analysis, IR spectro- scopy, 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.
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 hydrother- mally designed and synthesized. The complex was characterized by elemental analysis, IR spectro- scopy, 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.
基金资助:The project was supported by the National Natural Science Foundation of China (No. 21406085)
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引用本文:
刘伟;李慧明;闫丽;王庆伟;徐磊. Synthesis, Crystal Structure, Theoretical Calculations, and Photoluminescent Property of a Mn(II) Complex Assembled by 5-Amino-isophthalic Acid and Phen Ligands[J]. 结构化学, 2018, 37(2): 286-291.
LIU Wei;LI Hui-Ming;YAN Li;WANG Qing-Wei;XU Lei. Synthesis, Crystal Structure, Theoretical Calculations, and Photoluminescent Property of a Mn(II) Complex Assembled by 5-Amino-isophthalic Acid and Phen Ligands. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2018, 37(2): 286-291.
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