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A three-dimensional potential energy surface of the electronic ground state of ZnH2 (${X}^1\sum _g^ +$) molecule is constructed from more than 7500 ab initio points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMRCI+Q) level employing large basis sets. The calculated relative energies of various dissociation reactions are in good agreement with the previous theoretical/experimental values. Low-lying vibrational energy levels of ZnH2, ZnD2, and HZnD are calculated on the three-dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with the available experimental band origins and the previous theoretical values. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [ABSTRACT FROM AUTHOR]

The article discusses a study which describes the molecular ladder coordination polymer, poly[[sesqui[μ2-1,4-bis(imidazol-1-yl-methyl)benzene-κ²N:N'](carbonato-κ²O,O')copper(II)] 1,4-bis(imidazol-1-ylmethyl)benzene hemisolvate penta-hydrate], and thus shows further the usefulness of bix as a versatile multidentate ligand for creating coordination polymers with interesting architectures. It cites that one of the coordinated bix ligands and the uncoordinated bix molecule are located about centers of symmetry.

The title compound, [Co11 (C10H8N2)(H2O)2]n, was obtained by the hydrothermal reaction of CoSO4 with benzene-1,4-dioxydiacetate [systematic name: p-phenylenebis(oxyacetate)] and 4,4′-bipyridine (4,4′-bby). The Co atom lies at an inversion center and the benzene-1,4-dioxydiacetate and 4,4′-bipyridine moieties lie about other inversion centers. The benzene-1,4-dioxydiacetate ligands bridge the octahedral Co11 coordination centers, forming a one-dimensional zigzag chain. The chains are further bridged by 4,4′-bpy ligands, forming a novel two-dimensional supramolecular architecture. Hydrogen-bonding interactions between the coordinated water molecules and the carboxylate O atoms lead to the formation of a three-dimensional network structure. [ABSTRACT FROM AUTHOR]

The title compound, [[Cu(C8H6NO4)2]·H2O]n, was prepared by the hydrothermal assembly of 5-aminoisophthalic acid with copper nitrate. Single-crystal X-ray analysis shows that it has a two-dimensional layer coordination framework, in which the unique Cu atom lies on an inversion centre and adopts a square-planar geometry, coordinated to two N and two O atoms from symmetry-related ligands. The water molecule lies on a twofold axis and there are hydrogen-bonding interactions between the layers. [ABSTRACT FROM AUTHOR]

The title compound,[Zn(C8H5O4)2(C10H8N2)2], was obtained by the hydrothermal reaction of ZnSO4·7H2O with phthalic acid (H2pht) and 4,4′-bipyridine (4,4′-bipy). Crystallographic analysis shows that it has a one-dimensional double-chain structure via hydrogen-bonding interactions. Each ZnII atom, adopting a distorted tetrahedral geometry, is coordinated by two N atoms from two 4,4′-bipy ligands, with Zn-N distances of 2.054(4) and 2.104(4)Å, and by two O atoms from symmetry-related Hpht- ligands, with Zn—O distances of 1.921(4) and 2.019(4) Å. [ABSTRACT FROM AUTHOR]

The title compound, [CuCl(C13H14N2)] n, adopts an infinite one-dimensional chain structure. The CuI atom, which lies on a crystallographic mirror plane, is coordinated by the N atom from two pyridyl rings [Cu—N = 1.975 (7) Å] and a Cl atom [Cu—Cl = 2.251 (4) Å] in a trigonal-planar geometry. The Cl atom also lies on the mirror plane.< [ABSTRACT FROM AUTHOR]

The title compound, [ZnII(C8H8O6)(C8H8N2)(H2O)2] n, contains a Zn atom coordinated by 4,4′-bipyridine, benzene-1,4-dioxy­diacetate and two water mol­ecules. The Zn atom lies on an inversion centre and the benzene-1,4-dioxy­diacetate and 4,4-bipyridine ligands lie about other inversion centres. [ABSTRACT FROM AUTHOR]

The title compound, [Sm2(C10H2O8)(C10H4O8)(H2O)2] n or [Sm2(btec)(H2btec)(H2O)2] n, was synthesized hydro­­thermally by the reaction of Sm2O3 with 1,2,4,5-ben­zene­tetra­carboxylic acid (H4btec). The Sm atom is coordinated by nine O atoms, three from H2btec2−, five from btec4− and one from a coordinated water mol­ecule. Sm—O distances range from 2.376 (3) to 2.558 (5) Å. [ABSTRACT FROM AUTHOR]

In the title compound, [Zn2(C7H4O2S)2(C12H8N2)2], the Zn complex forms a centrosymmetric dimer with a Zn⋯Zn separation of 3.580 (1) Å. Each Zn atom is coordinated by two N atoms from the 1,10-phenanthroline (phen) ligand and by three O atoms and one S atom from the thio­salicylate ligands in a highly distorted octa­hedral geometry, with Zn—N distances of 2.119 (2) and 2.166 (2) Å, Zn—O distances in the range 2.161 (2)–2.329 (2) Å, and a Zn—S distance of 2.3034 (12) Å. There are π–π stacking inter­actions between the phen rings, forming a stacking arrangement along the c axis in the crystal structure. [ABSTRACT FROM AUTHOR]

The title compound, C10H8N2·2C7H5NO4, was obtained as a by-product of the hydro­thermal reaction of ZnSO4 with 2-nitro­benzoic acid and 4,4′-bipyridine. The 4,4′-bipyridine molecule lies on an inversion centre. There are O—H⋯N and C—H⋯O hydrogen bonds between the components in the crystal structure. [ABSTRACT FROM AUTHOR]

The title compound, C13H14N2·C8H6O4, was obtained by the hydro­thermal reaction of CuCl with 1,2,4,5-benzene­tetra­carboxylic acid and 1,3-bis­(4-pyrid­yl)propane. The 1,3-bis­(4-pyrid­yl)propane mol­ecule lies on a crystallographic twofold axis, and terephthalic acid is on an inversion centre. In the crystal structure, strong inter­molecular O—H⋯N hydrogen bonds between the components lead to the formation of zigzag chains extending along [10 ]. The chains are linked through inter­molecular C—H⋯O hydrogen bonds. [ABSTRACT FROM AUTHOR]

In the title mol­ecule, C14H10O4S, all bond lengths and angles are normal. In the crystal structure, strong inter­molecular O—H⋯O hydrogen bonds between the carboxyl groups link the mol­ecules into zigzag chains extending along the c axis. [ABSTRACT FROM AUTHOR]

A three-dimensional potential energy surface of the electronic ground state of ZnH2 (${X}^1\sum _g^ +$) molecule is constructed from more than 7500 ab initio points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMRCI+Q) level employing large basis sets. The calculated relative energies of various dissociation reactions are in good agreement with the previous theoretical/experimental values. Low-lying vibrational energy levels of ZnH2, ZnD2, and HZnD are calculated on the three-dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with the available experimental band origins and the previous theoretical values. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [ABSTRACT FROM AUTHOR]

In the title compound, [Co(C12H8N2)2(C17H8O9)]·H2O, the Co atom is octa­hedrally coordinated by four N atoms from two 1,10-phenanthroline (phen) ligands and two O atoms from the 2-carb­oxy-4-(4-carb­oxy-3-carboxyl­atobenzo­yl)benzoate ligand. O⋯H⋯O hydrogen bonds link this discrete structure into a one-dimensional chain. [ABSTRACT FROM AUTHOR]