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

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)

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

Three novel dipicolinate complexes with the pyridine-2,6-dimethanol - A combined structural, spectroscopic, antimicrobial and computational study

Three new dipicolinate complexes, [M(dmp)(dpc)]center dot H2O [M = Co(II) (1); Zn(II) (2); Ni(II) (3); dmp: pyridine-2,6-dimethanol; dpc: dipicolinate or pyridine-2,6-dicarboxylate], were synthesized and combined with experimental and theoretical study on molecular, vibrational and electronical properties. The central M(II) ion in all complexes is bonded to dpc and dmp ligands through pyridine nitrogen atom together with two oxygen atom, forming the distorted octahedral geometry. The complex molecules, connected via O-H center dot center dot center dot O hydrogen bonds, form a supramolecular structure. The complexes were also screened for antimicrobial activity against human pathogenic Gram-positive, Gram-negative bacteria and fungi. Among the tested microorganisms, Streptococcus pneumoniae was the most sensitive strain, especially to H(2)dpc and its complexes. The EPR spectra of Cu2+ doped polycrystalline complexes indicate that the paramagnetic center has a rhombic symmetry. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, calculated data show that the predicted geometries can reproduce the structural parameters. The electronic station in the frontier orbitals of the dipicolinate complexes calculated from the experimental data is compared to the results of time-depended DFT calculations with the polarizable continuum model and UV-Vis spectrum of the complexes has been discussed on this basis. Calculated vibrational frequencies using the DFT and HF method are consistent with the experimental IR data. (C) 2012 Elsevier Masson SAS. All rights reserved