[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

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)

Studies on the synthesis, spectroscopic analysis and DFT calculations on (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3methoxyphenol as a novel Schiff's base

YILDIRIM, M. HAKKI/0000-0001-6576-0252; YILDIRIM, ARZU OZEK/0000-0002-2185-7009WOS: 000373544300001In this study, we report synthesis, single crystal X-ray diffraction, FT-IR and Uv-Vis. characterizations and computational investigations of the (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3methoxyphenol. The tautomeric equilibrium between enol, keto and transition state (TS) forms of (E)-4,6-dichloro-2-[(2-chlorophenylimino)methyl]-3-methoxyphenol have been investigated by considering the presence of the compound in vacuum and various solvents. Experimental studies clearly reveal that the title compound has enol form in solid state and ethanol solution. In addition, the enol, keto and TS structures of the compound have been investigated computationally. Intramolecular proton transfer process on the O-H center dot center dot center dot N hydrogen bond and transition state structure during the transfer process have been studied by scan calculations for vacuum and solvent media. Moreover, the stabilization energies of the title compound were computed by using second-order perturbation theory to have insight on the intra- and intermolecular interactions, interaction among bonds, conjugative interactions. To find out most reactive sites of the title molecule, condensed Fukui functions have been calculated by means of natural population analysis. Nonlinear optical property calculations of the compound indicate that the compound can be used as a NLO material. (C) 2016 Elsevier B.V. All rights reserved.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 Giresun University (FEN-BAP-A-250414-75)