New palladium(II) and platinum(II) 5,5-diethylbarbiturate complexes with 2-phenylpyridine, 2,2’-bipyridine and 2,2’-dipyridylamine : synthesis, structures, DNA binding, molecular docking, cellular uptake, antioxidant activity and cytotoxicity

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Synthesis and structural characterization of a novel peroxo bridged dinuclear cobalt(III) complex of succinimide showing three varieties of hydrogen bonding interactions

TAS, MURAT/0000-0002-2879-6501WOS: 000268244200003The reaction of aqueous cobaltous nitrate hexahydrate with the anion of succinimide (sucH) in the presence of excess ethylenediamine (en) in air results in the formation of a dinuclear complex mu-peroxo-bis[bis(ethylenediamine)succinimidato-cobalt(III)] dinitrate dihydrate, 1, in good yield. Compound 1 was characterized by elemental analysis, IR, visible spectra and magnetic susceptibility studies. The explosive nature of [Co(en)(2)(suc)(mu-O(2))Co(en)(2)(suc)](NO(3))(2)center dot 2H(2)O, 1, precluded its thermal characterization. Compound 1 crystallises in the monoclinic space group P2(1)/c and a half of the molecule, constitutes its asymmetric unit. In the centrosymmetric dinuclear complex 1, two Co(III) centres, are linked by a planar peroxide bridge. Each cobalt atom is surrounded by four nitrogen atoms of ethylenediamine ligands, a nitrogen atom of succinimidato anion and an oxygen atom of peroxo bridge resulting in a slightly distorted {CoN(5)O} octahedron. Due to steric hindrance between the two Co(III) centres, the peroxide bridge is planar with a Co-O-O-Co torsion angle of 180 degrees. The dinuclear complex cation, the nitrate anion and the lattice water are involved in three varieties of H-bonding interactions namely N-H center dot center dot center dot O, O-H center dot center dot center dot O and C-H center dot center dot center dot O.TUBITAK (The Scientific and Technical Research Council of Turkey)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [106T195]This study was supported in part by a grant from TUBITAK (The Scientific and Technical Research Council of Turkey) (TBAG/HD 106T195 to Murat TA$)

Crystal structure, spectroscopic characterization, thermal properties and theoretical investigations on [Ag(methyl 4-pyridyl ketone)2NO3]

Temel, Ersin/0000-0002-8822-6674WOS: 000468178400036In this paper, we report the synthesis, X-Ray structure, FTIR and thermal characterization, and computational investigations of a silver (I) complex, bis (methyl 4-pyridyl ketone) nitrato silver (I) (I),[Ag(M4PK)2 NO3] (M4PK = methyl 4-pyridyl ketone, C7H7N0). The silver atom in the complex (I) is surrounded by two N atoms from two methyl 4-pyridyl ketone ligands and one O atom from nitrate ion adopting a distorted T-shaped geometry. The molecular geometry was also optimized by using density functional theory (DFT/B3LYP) methods with the LANL2DZ basis set and geometric parameters were compared with the experimental data. The complete assignments of all vibrational frequencies were performed by potential energy distributions by using SQM program. Molecular electrostatic potential (MEP) distribution, frontier molecular orbitals, non-linear optical properties, thermodynamic parameters, charge analysis of the title compound were also investigated. The thermodynamic parameters of the crystal at different temperature were calculated, revealing the correlations between standard heat capacity, entropy, enthalpy changes and temperature. (C) 2019 Elsevier B.V. All rights reserved

Bis[1-(but-2-enyl)-5-nitro-1H-benzimidazole-kappa N-3]-dichlorocobalt(II)

The title compound, [CoCl2(C11H11N3O2)(2)], was synthesized from 1-(but-2-enyl)-5-nitrobenzimidazole and cobalt dichloride in ethanol. The Co-II atom has a distorted tetrahedral geometry, coordinated by two Cl atoms and two N atoms. The molecule is located on a twofold rotation axis, which passes through the Co atom. In the crystal structure, molecules are connected by intermolecular C-H (...) O hydrogen-bonding interactions

Synthesis, Spectroscopic, Structural and Quantum Chemical Studies of a New Imine Oxime and Its Palladium(II) Complex: Hydrolysis Mechanism

In this work, we report synthesis, crystallographic, spectroscopic and quantum chemical studies of a new imine oxime, namely (4-nitro-phenyl)-(1-phenyl-ethylimino)-acetaldehyde oxime (nppeieoH). Spectroscopic and X-ray diffraction studies showed that nppeieoH is hydrolyzed in aqueous solution, forming nitroisonitrosoacetophenone (ninap) and the hydrolysis product binds to Pd(II) to yield [Pd(nppeieo)(ninap)]. The mechanism of the hydrolysis reaction has been theoretically investigated in detail, using density functional theory (DFT) with the B3LYP method. The vibrational and the electronic spectra of nppeieoH and its Pd(II) complex, the HOMO and LUMO analysis, Mulliken atomic charges and molecular electrostatic potential were also performed. The predicted nonlinear optical properties of both compounds are higher than those of urea

5-chloro-10-oxa-3-thiatricyclo[5.2.1.0(1,5)] dec-8-ene 3,3-dioxide

WOS: 000240227400409The title compound, C8H9ClO3S, has been synthesized from 2( 2-chloroallylsulfanylmethyl) furan by intramolecular thermal cycloaddition. The boat form of the six-membered ring is almost symmetric with respect to the epoxy bridge, and the five-membered ring containing the S atom has an envelope conformation

(3aR,6S,7aR)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole

WOS: 000289209400142PubMed ID: 21754251In the title compound, C15H16BrNO3S, the boat form of the six-membered ring is almost symmetrical with respect to the epoxy bridge. The two five-membered rings generated by the epoxy bridge of the six-membered ring adopt envelope conformations, whereas the N-containing five-membered ring adopts a twisted conformation. In the crystal, molecules are linked by C-H...O hydrogen bonds.University Research Fund [F.279]; Scientific & Technological Research Council of Turkey (TUBITAK) [PN: 107 T831]The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the diffractometer (purchased under grant F.279 of University Research Fund) and also the Scientific & Technological Research Council of Turkey (TUBITAK) for financial support of this work (PN: 107 T831)

2-pyridiniohydrazinium dichloride

The crystal structure of the title compound, C5H9N32+center dot 2Cl(-), is stabilized by N-H center dot center dot center dot Cl hydrogen bonds, forming a three-dimensional network. Each chloride anion forms three hydrogen bonds with N atoms, and the hydrazine unit forms R-2(1)(5) motifs with one of the Cl- anions. The aromatic ring is almost coplanar with both the N atoms of the hydrazine substituent and with one of the Cl- anions

Crystal structure of 3-{5-[(2-chlorophenyl)carbonyl]-2-oxo-1,3-benzothiazol-3(2H)-yl}propanoic acid, C17H12ClNO4S

C17H12ClNO4S, monoclinic, P12(1)/c1 (no. 14), a = 13.1203(8) angstrom, b = 16.6201(9) angstrom, c = 7.7539(4) angstrom, beta = 103.559(5)degrees, V = 1643.7 angstrom(3), Z = 4, R-gt(F) = 0.046, wR(ref)(F-2) = 0.131, T = 296 K