[N-(2-Hydroxy­ethyl)ethyl­enediamine]oxalatocopper(II)

In the title mononuclear copper(II) compound, [Cu(C2O4)(C4H12N2O)], the CuII ion has a slightly distorted square-pyramidal geometry, with a tridentate N-(2-hydroxy­ethyl)ethyl­enediamine (HydEt-en) and a bidentate oxalate (ox) ligand. The N atoms of the HydEt-en ligand and the O atoms of ox ligand form the basal plane, while the O atom of the ethanol group of the HydEt-en ligand is located in the axial position. The complex mol­ecules participate in a supra­molecular assembly through N—H⋯O and O—H⋯O hydrogen bonds between HydEt-en and ox ligands

trans-Bis(2-benzoyl­benzoato-κO 1)bis­(ethanol-κO)bis­(1H-imidazole-κN 3)nickel(II)

In the title centrosymmetric mononuclear nickel(II) complex, [Ni(C14H9O3)2(C3H4N2)2(CH3CH2OH)2], the central NiII ion lies on an inversion centre and is octa­hedrally coordinated. The equatorial plane is formed by two O atoms from two symmetry-related 2-benzoyl­benzoate ligands and two N atoms from two symmetry-related imidazole ligands, whereas the axial positions are occupied by two O atoms from two ethanol ligands. Intramolecular O---H...O hydrogen bonds stabilize this arrangement. The mol­ecules are linked into chains running along the b axis by N—H⋯O hydrogen bonds

Bis­(benzimidazole-κN 3)bis(2-benzoyl­benzoato-κO)copper(II)

In the title centrosymmetric mononuclear copper(II) compound, [Cu(C14H9O3)2(C7H6N2)2], the central CuII ion is coordinated by two N atoms from two symmetry-related benzimidazole (bim) ligands and two O atoms from two symmetry-related 2-benzoyl­benzoate (2-byba) ligands in a square-planar geometry. The mol­ecules are linked into chains running along the b axis by N—H⋯O hydrogen bonds and the chains are cross-linked by C—H⋯π inter­actions

2-Amino-4-nitro­phenol–1-(2,4,6-trihy­droxy­phen­yl)ethanone (1/1)

In the title compound, C6H6N2O3·C8H8O4, the 2-amino-4-nitro­phenol (ANP) and 1-(2,4,6-trihy­droxy­phen­yl)ethanone (THA) mol­ecules are both nearly planar, with r.m.s. deviations of 0.0630 and 0.0313 Å, respectively. The angle between the least-squares planes of THA and ANP is 48.99 (2)°. In THA, an intra­molecular O—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds lead to the formation of a three-dimensional network. There are also inter­molecular π–π inter­actions between the benzene rings of ANP–ANP and of THA–THA mol­ecules, with centroid–centroid distances of 3.5313 (14) and 3.8440 (16) Å, respectively. Weak C—O⋯π and N—O⋯π inter­actions also occur

Synthesis, structural and computational characterization of 2-amino-3,5-diiodobenzoic acid and 2-amino-3,5-dibromobenzoic acid

YILDIRIM, M. HAKKI/0000-0001-6576-0252; YILDIRIM, ARZU OZEK/0000-0002-2185-7009WOS: 000353603900008PubMed: 25813162The benzoic acid compounds 2-amino-3,5-dibromobenzoic acid (2A35Br) and 2-amino-3,5-diiodobenzoic (2A35I) acid have been synthesized and characterized by single-crystal X-ray diffraction, FT-IR spectroscopy, UV-Vis spectroscopy and computational methods. Molecular geometry, intra- and inter-molecular interactions have been investigated by using X-ray diffraction technique. Fundamental vibrational bands of the title compounds were founded by FT-IR and UV-Vis method was used to obtain electronic bands. Geometry optimizations and the calculation of IR frequencies were performed both Gaussian type orbitals at Gaussian 09W and Slater type orbitals at ADF2009.01 software. The calculations are compatible with the experiment results. In addition, geometrical parameters, energies, HOMO-LUMO gaps and electrophilicity indexes have been calculated for thirty possible positional isomers of 2A35Br and 2A35I. Calculations show that 2A35Br and 2A35I isomers have the lowest energy, the narrowest HOMO-LUMO gap and the highest electrophilicity index values. Molecular electrostatic potential maps, Fukui indices, natural bond orbital analysis, thermodynamic parameters and non-linear optical properties of the 2A35Br and 2A35I were also investigated by theoretical calculations. (C) 2015 Elsevier B.V. All rights reserved.Ondokuz Maps UniversityOndokuz Mayis University [PYO.FEN.1901.10]; Giresun UniversityGiresun University [FEN-BAP-A-250414-75]Authors thank to Professor Orhan Buyukgungor for his guidance in thus study. This study was founded by Ondokuz Maps University (PYO.FEN.1901.10) and Giresun University (FEN-BAP-A-250414-75)