Qing-Wei Wang

Synthesis, Crystal Structure and Luminescent Property of a New Two-Dimensional Zn(II) Coordination Polymer Based on Oxalic Acid and 1,4-Bis(imidazol-1-ylmethyl)-benzene

A new Zn(II) coordination polymer based on oxalic acid and 1,4-bis(imidazol-1-ylmethyl)benzene (bix), namely, [Zn(C2O4)(bix)]n (1), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single crystal X-ray diffraction analysis, elemental analyses and IR spectroscopy. Compound 1 shows a two-dimensional (2D) layer structure. The intermolecular C–H···O interactions extend the compound 1 into 3D supramolecular architectures and play an important role in stabilizing compound 1. In addition, the luminescent property of the compound has also been investigated in solid state at room temperature.

Synthesis, Crystal Structure and Theoretical Calculations of a Copper(II) Coordination Polymer Assembled by 4,4’-Oxydibenzoic Acid and 1,4-Bis(Imidazol-1-ylmethyl)-Benzene Ligands

AbstractA new Cu(II) coordination polymer based on 4,4’-oxydibenzoic acid (H2oba) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix), namely, [Cu(oba)(bix)]n·2nH2O (1), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single crystal X-ray diffraction analysis, elemental analyses, IR spectroscopy and UV spectrum. Compound 1 shows a two-dimensional network structure. The intermolecular C–H···O hydrogen bonding and π–π stacking interactions extend the compound 1 into three-dimensional supramolecular architectures and play an important role in stabilizing compound 1. In addition, natural bond orbital analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cu(II) ion.Graphical AbstractA new Cu(II) coordination polymer based on 4,4’-oxydibenzoic acid (H2oba) and 1,4-bis(imidazol-1-ylmethyl)benzene (bix), namely, [Cu(oba)(bix)]n·2nH2O (1), has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, UV and single-crystal X-ray diffraction. It shows a two-dimensional (2D) network structure. The intermolecular C-H···O hydrogen bonding and π–π stacking interactions extend the compound 1 into 3D supramolecular architectures. In addition, natural bond orbital (NBO) analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cu(II) ion.

Synthesis, Crystal Structure and Theoretical Calculations of a Cadmium(II) Coordination Polymer Assembled by 4,4′-Oxydibenzoic Acid and 1,3-Bis(imidazol-1-ylmethyl)-Benzene Ligands

A new Cd(II) coordination polymer based on 4,4′-oxydibenzoic acid (H2oba) and 1,3-bis(imidazol-1-ylmethyl)benzene (mbix), namely, [Cd(oba)(mbix)]n (1), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single crystal X-ray diffraction analysis, elemental analyses, IR, TGA and fluorescence spectrum. Compound 1 shows a one-dimensional double-chain structure. The intermolecular C–H···O, C–H···N hydrogen bonding and π–π stacking interactions extend the compound 1 into 2D supramolecular architectures and play an important role in stabilizing compound 1. In addition, natural bond orbital analysis was performed by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cd(II) ion.Graphical AbstractA new Cd(II) coordination polymer based on 4,4′-oxydibenzoic acid (H2oba) and 1,3-bis(imidazol-1-ylmethyl)benzene (mbix), namely, [Cd(oba)(mbix)]n (1), has been successfully synthesized under hydrothermal conditions. It shows a one-dimensional double-chain structure. The intermolecular C–H···O, C–H···N hydrogen bonding and π–π stacking interactions extend the compound 1 into 2D supramolecular architectures and play an important role in stabilizing compound 1.

Synthesis, Crystal Structure, and Theoretical Calculations of Two Cobalt, Nickel Coordination Polymers with 5-Nitroisophthalic Acid and Bis(imidazol) Ligands

Two new complexes [Co(NIPH)(bimb)(H2O)]n (1) and [Ni(NIPH)(mbix)]n (2) (H2NIPH = 5-nitroisophthalic acid, bimb = 1,4-bis(imidazol-1-yl)butane, mbix = 1,3-bis(imidazol-1-ylmethyl)benzene) have been hydrothermally synthesised and structurally characterised by elemental analysis, IR spectroscopy, thermogravimetric analysis, UV spectroscopy, and single-crystal X-ray diffraction. Complex 1 exhibits a two-dimensional (2D) network, which was stabilised through O–H···O and C–H···O hydrogen-bonding interactions. Complex 2 shows a two-dimensional (2D) network structure, which was further extended into a three-dimensional supramolecular structure through C–H···O hydrogen bonds and π–π interactions. Moreover, we analysed the natural bond orbital (NBO) using the PBE0/LANL2DZ method in the Gaussian 03 program. The calculation results indicated the obvious covalent interactions between the coordinated atoms and the CoII or NiII ion.

Crystal structure of diaqua-bis(1,10-phenanthroline)nickel(II) thiophene- 2,5-dicarboxylate octahydrate, [Ni(H2O)2(C12H8N2)2][C6H2O4S] · 8H2O

C30H38N4NiO14S, triclinic, P1 (no. 2), a = 12.235(1) Å, b = 12.485(1) Å, c = 13.248(1) Å, + = 104.462(1)°, * = 103.353(1)°, & = 110.081(1)°, V = 1725.2 Å, Z = 2, Rgt(F) = 0.047, wRref(F) = 0.129, T = 292 K. Source of material A mixture of Ni(CH3COO)2.·.4H2O (0.5 mmol, 0.120 g), 1,10phenanthroline (phen, 0.5 mmol, 0.100 g), 2,5-thiophenedicarboxylic acid (H2tdc, 0.5 mmol, 0.085 g) and H2O (18 mL) in a 30 mL Teflon-lined autoclave under autogenous pressure at 393.K for seven days. After cooling to room temperature, blue block crystals were collected by filtration and washed with distilled water in 33 % yield (based on Ni). Chemical analysis — found: C, 46.7 %; H, 4.8 %; N, 7.2 %; S, 4.1 %; calculated for C30H38N4NiO14S: C, 46.8 %; H, 5.0 %; N, 7.3 %; S, 4.2 %. Discussion Recently much attention has been paid to metal-organic hybrid materials containing paramagnetic metal ions with extended structures due to their fascinating structural diversities and functional applications in the fields of molecular magnetism and material chemistry [1-3]. In a spontaneous assembly process, the structural information stored in the organic ligands is read by the metal ion through its coordination [4]. The choice of appropriate organic ligands and metal is important to construct distinct architectures, from which corresponding properties are derived [5]. The family of thiophene-carboxylates or other linkers with delocalization is prone to transmit magnetic interactions in addition to propagating the network [6-9]. In the title crystal structure, the asymmetric unit contains one Ni(II) atom, two phen ligands, two coordinated water molecules, one free tdc anion and eight lattice water molecules. The Ni(II) atom is six-coordinated. Three nitrogen atoms from two phen ligands and one oxygen atom from coordinated water molecule form the equatorial plane (d(Ni1—N1) = 2.086(3) Å, d(Ni1—N2) = 2.097(3) Å, d(Ni1—N4) = 2.086(3) Å, d(Ni1—O6) = 2.048(3) Å). One nitrogen atom from phen ligand and one oxygen atoms from coordinated water molecule are located at the axial sites (d(Ni1—N3) = 2.093(3), d(Ni1—O5) = 2.075(3) .Å). A distorted octahedron NiO2N4 has the O(N)–Ni–O(N) angles ranging from 79.7(1)° to 176.5(1)°. The phen ligand acts as a typical chelating terminally coordinating the Ni(II) center, while the tdc anion is free. Hydrogen bonding interactions are usually important in the synthesis of supramolecular architectures. There are persistent O–H···O hydrogen bonding interactions (2.709 3.021 Å) between lattice water molecules and carboxyl oxygen atoms. Moreover, there are many significant -interactions between the neighbouring aromatic cycles contained in tdc and phen ligands with the distances in the range of 3.389 3.986 Å. Z. Kristallogr. NCS 224 (2009) 643-645 / DOI 10.1524/ncrs.2009.0284 643

Synthesis, Crystal Structure and Theoretical Calculations of Two Zinc, Cobalt Coordination Polymers with 5-Nitroisophthalic Acid and 1,4-Bis(1H-benzimidazolyl)butane Ligands

Two new complexes [Zn(NIPH)(bbib)]2n·nbbib·nH2O (1) and [Co(NIPH)(bbib)]n(2) (H2NIPH = 5-nitroisophthalic acid, bbib = 1,4-bis(1H-benzimidazolyl)butane) have been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectroscopy, TG, fluorescence spectroscopy, single-crystal and powder X-ray diffraction. Complex 1 exhibits a two-dimensional network structure and complex 2 shows a three-dimensional framework, which were further extended into three-dimensional supramolecular structure through hydrogen bonds and π–π stacking interactions. Moreover, we analyzed the natural bond orbital using the PBE0/LANL2DZ method in the Gaussian 03 program of complex 1 and 2. The calculation results indicated the obvious covalent interactions between the coordinated atoms and the ZnII, CoII ion respectively.

Poly[[[(4,7‐diphenyl‐1,10‐phenanthroline)zinc(II)]‐μ‐benzene‐1,3‐dicarboxyl­ato] monohydrate]

# 2006 International Union of Crystallography All rights reserved In the title compound, {[Zn(C8H4O4)(C24H16N2)] H2O}n, the Zn center is coordinated by three O atoms from three different benzene-1,3-dicarboxylate dianions and two N atoms from the bidentate 4,7-diphenyl-1,10-phenanthroline ligand to display a distorted trigonal–bipyramidal geometry. The benzene-1,3-dicarboxylate ligand acts as a 3-bridge, resulting in a two-dimensional coordination polymer with rhombusshaped channels.