The Cycle Destruction during Complex Formation of 4-salicylideneamino-3-hydrazino-5-mercapto-1,2,4-triazole with Ni (II) ions

2020 ◽  
Vol 42 (5) ◽  
pp. 762-762
Author(s):  
Perizad A Fatullayeva Perizad A Fatullayeva ◽  
Ajdar A Medjidov Ajdar A Medjidov ◽  
Idayat M Mamedov Idayat M Mamedov ◽  
Pavel V Dorovatovskiy Pavel V Dorovatovskiy ◽  
Jan V Zubavichus Jan V Zubavichus ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Diffraction Method ◽  
Azomethine Nitrogen ◽  
Planar Geometry ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Phenolic Oxygen ◽  
Square Planar ◽  
Mechanism Of Hydrolysis ◽  
Hydrolysis Of

Using single crystal X-ray diffraction method, it was shown that the interaction of 4-salicylideneamino-3-hydrazino-5-mercapto-1,2,4-triazole with Ni (II) acetate yields a complex of nickel with salicylidene-thiosemicarbazone instead of the expected complex with the corresponding Schiff base. A possible mechanism of hydrolysis of the thiotriazole ring is proposed. The N- (salicylidene) thiosemicarbazone is a tridentate and almost flat structure ligand coordinates to the nickel (II) cation through thiosemicarbazone sulphur, phenolic oxygen, and azomethine nitrogen atoms. The nickel (II) ion in the complex is four-coordinated in distorted square-planar geometry. The intermolecular hydrogen bonds N─H∙∙∙N, as well as hydrogen bonds N─H∙∙∙O, O─H∙∙∙O and O─H∙∙∙S through the solvate water molecules, give rise to the 3-D network of the complex [Ni(TSC)((NH2)2CS)]•H2O.

scholarly journals Bis[2,3-bis(pyridin-2-yl)pyrazine-κ2 N 2,N 3]palladium(II) dinitrate acetonitrile monosolvate

IUCrData ◽  
2021 ◽  
Vol 6 (2) ◽  
Author(s):  
Kwang Ha
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Planar Geometry ◽  
Intermolecular Hydrogen Bonds ◽  
Complex Molecules ◽  
Square Planar ◽  
Complex Anions

The title compound, [Pd(C14H10N4)2](NO3)2·CH3CN, consists of a cationic PdII complex, two anions and one lattice solvent molecule, all in general positions. In the complex, the PdII cation is four-coordinated in a slightly distorted square-planar geometry defined by the four N atoms of two bidentate 2,3-di-2-pyridylpyrazine ligands. The complex, anions and solvent molecule are linked by weak C—H...O intermolecular hydrogen bonds. In the crystal, the complex molecules are stacked in columns along the a axis.

Coordination of a triazine ligand with CuII and AgI investigated by spectral, structural, theoretical and docking studies

2019 ◽  
Vol 75 (10) ◽  
pp. 1389-1397
Author(s):  
Farzin Marandi ◽  
Keyvan Moeini ◽  
Harald Krautscheid
Keyword(s):  
Hydrogen Bonds ◽  
Density Functional ◽  
Docking Studies ◽  
Planar Geometry ◽  
X Ray Diffraction ◽  
Aromatic Rings ◽  
X Ray ◽  
Square Planar ◽  
Binuclear Structure ◽  
Ft Ir

Two complexes of 5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (PPTA), namely (ethanol-κO)bis(nitrato-κO)[5-phenyl-3-(pyridin-2-yl-κN)-1,2,4-triazine-κN 2]copper(II), [Cu(NO3)2(C14H10N4)(C2H6O)] or [Cu(NO3)2(PPTA)(EtOH)] (1), and bis[μ-5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine]-κ3 N 1:N 2,N 3;κ3 N 2,N 3:N 1-bis[(nitrato-κO)silver(I)], [Ag2(NO3)2(C14H10N4)2] or [Ag2(NO3)2(μ-PPTA)2] (2), were prepared and characterized by elemental analysis, FT–IR spectroscopy and single-crystal X-ray diffraction. The X-ray structure analysis of 1 revealed a copper complex with square-pyramdial geometry containing two O-donor nitrate ligands along with an N,N′-donor PPTA ligand and one O-donor ethanol ligand. In the binuclear structure of 2, formed by the bridging of two PPTA ligands, each Ag atom has an AgN3O environment and square-planar geometry. In addition to the four dative interactions, each Ag atom interacts with two O atoms of two nitrate ligands on adjacent complexes to complete a pseudo-octahedral geometry. Density functional theory (DFT) calculations revealed that the geometry around the Cu and Ag atoms in 1 opt and 2 opt (opt is optimized) for an isolated molecule is the same as the experimental results. In 1, O—H...O hydrogen bonds form R 1 2(4) motifs. In the crystal network of the complexes, in addition to the hydrogen bonds, there are π–π stacking interactions between the aromatic rings (phenyl, pyridine and triazine) of the ligands on adjacent complexes. The ability of the ligand and complexes 1 and 2 to interact with ten selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) was investigated by docking studies. The results show that the studied compounds can interact with proteins better than doxorubicin (except for TrxR and Top II).

Synthesis, structural and magnetic properties of macrocyclic aza-amido binuclear copper(II) complexes

1989 ◽  
Vol 67 (4) ◽  
pp. 662-670 ◽  
Author(s):  
Sanat K. Mandal ◽  
Laurence K. Thompson ◽  
Michael J. Newlands ◽  
Amal K. Biswas ◽  
Bibhutosh Adhikary ◽  
...  
Keyword(s):  
Variable Temperature ◽  
Complex Iii ◽  
Azomethine Nitrogen ◽  
X Ray Diffraction ◽  
Binuclear Copper ◽  
Magnetic Studies ◽  
Monoclinic System ◽  
Space Group ◽  
Pyramidal Geometry ◽  
Square Planar

Binuclear, antiferromagnetically coupled, macrocyclic copper(II) complexes, [Cu2(C28H32N4O4)]•H2O (II) and [Cu2(C36H32N4O4)]•CH3CN•H2O (III), involving asymmetric ligands with two deprotonated amide, two azomethine nitrogen, and two phenoxide donors at the binuclear centre, have been synthesized and characterized by single-crystal X-ray diffraction and variable temperature magnetic studies. Complex II crystallizes in the monoclinic system, space group P21/n, with a = 16.4854(9) Å, b = 7.6005(13) Å, c = 21.1617(11) Å, β = 104.090(5)°, Z = 4, Rf = 0.068 for 2062 significant reflections. The two copper(II) centres have square planar N2O2 donor sets with two phenoxide oxygen atoms bridging the copper centres with a copper–copper separation of 2.898(2) Å. A long copper–oxygen (amide) contact (2.808(10) Å) forms a weak dimer association. Complex III crystallizes in the triclinic system, space group [Formula: see text], with a = 8.7771(9) Å, b = 12.3983(16) Å, c = 15.7299(16) Å, α = 85.003(11)°, β = 84.574(8)°, γ = 76.838(10)°, Z = 2, Rf = 0.041 for 2966 significant reflections. The two copper(II) centres have distorted square-pyramidal geometry involving an N2O2 in plane donor set and two phenoxide oxygen bridges with a copper–copper separation of 3.018(1) Å. The fifth coordination site at each copper centre involves an amide oxygen from a neighbouring molecule (Cu(1)—O 2.371(4), Cu(2)—O 2.413(3) Å) in a staggered intermolecular array. Very strong antiferromagnetic exchange is observed in both cases (−2J = 689 ± 7 cm−1 (II), −2J = 816 ± 8 cm−1 (III)). Keywords: macrocycles, binuclear copper(II) complexes.

scholarly journals Crystal structures of [Mn(bdc)(Hspar)2(H2O)0.25]·2H2O containing MnO6+1capped trigonal prisms and [Cu(Hspar)2](bdc)·2H2O containing CuO4squares (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate)

2016 ◽  
Vol 72 (1) ◽  
pp. 96-101
Author(s):  
Zhe An ◽  
Jing Gao ◽  
William T. A. Harrison
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Crystal Structures ◽  
Metal Ion ◽  
Three Dimensional ◽  
Trigonal Prism ◽  
Planar Geometry ◽  
Cationic Complex ◽  
Counter Ion ◽  
Square Planar

The syntheses and crystal structures of 0.25-aqua(benzene-1,4-dicarboxylato-κ2O,O′)bis(sparfloxacin-κ2O,O′)manganese(II) dihydrate, [Mn(C8H4O4)(C19H22F2N4O3)2(H2O)0.25]·2H2O or [Mn(bdc)(Hspar)2(H2O)0.25]·2H2O, (I), and bis(sparfloxacin-κ2O,O′)copper(II) benzene-1,4-dicarboxylate dihydrate, [Cu(C19H22F2N4O3)2](C8H4O4)·2H2O or [Cu(Hspar)2](bdc)·2H2O, (II), are reported (Hspar = sparfloxacin and bdc = benzene-1,4-dicarboxylate). The Mn2+ion in (I) is coordinated by twoO,O′-bidentate Hspar neutral molecules (which exist as zwitterions) and anO,O′-bidentate bdc dianion to generate a distorted MnO6trigonal prism. A very long bond [2.580 (12) Å] from the Mn2+ion to a 0.25-occupied water molecule projects through a square face of the prism. In (II), the Cu2+ion lies on a crystallographic inversion centre and a CuO4square-planar geometry arises from its coordination by twoO,O′-bidentate Hspar molecules. The bdc dianion acts as a counter-ion to the cationic complex and does not bond to the metal ion. The Hspar ligands in both (I) and (II) feature intramolecular N—H...O hydrogen bonds, which closeS(6) rings. In the crystals of both (I) and (II), the components are linked by N—H...O, O—H...O and C—H...O hydrogen bonds, generating three-dimensional networks.

scholarly journals trans-Dichloridobis(4-methoxyaniline-κN)palladium(II)

2009 ◽  
Vol 65 (6) ◽  
pp. m673-m673 ◽  
Author(s):  
Volodimir Bon ◽  
Svitlana Orysyk ◽  
Vasyl Pekhnyo
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Planar Geometry ◽  
Coordination Environment ◽  
Square Planar ◽  
A Chain

In the title compound, [PdCl2(C7H9NO)2], the Pd atom is situated on a crystallographic centre of inversion. The coordination environment of the Pd atom shows a slightly distorted square-planar geometry. The crystal structure exhibits weak intermolecular Pd...Cl interactions, with Pd...Cl distances of 3.6912 (6) Å. A chain-like arrangement of molecules realized by intermolecular N—H...Cl hydrogen bonds is observed along [010].

Improved Enzymatic Depolymerization of Chitosan by Ionic Liquid Pretreatment and the Effect of Oligo-Chitosan on Intestinal Flora In Vitro

2011 ◽  
Vol 391-392 ◽  
pp. 1319-1323
Author(s):  
Cui Zheng ◽  
Lin Li ◽  
Hao Pang ◽  
Zhao Mei Wang ◽  
Na Li
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonds ◽  
Molecular Hydrogen ◽  
Intestinal Flora ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrolysis Of ◽  
Positive Effect ◽  
Enzymatic Depolymerization

It still remains challenging for effective hydrolysis of chitosan into chitosan oligomers. In this work, a pretreatment was conducted on chitosan by an ionic liquid 1-butyl-3-methylimidazolium chloride ([C4mim]Cl), aiming at improving enzymatic depolymerization of chitosan. X-ray diffraction analysis indicated that the inter- and intra-molecular hydrogen bonds within chitosan molecules were broken by [C4mim]Cl and the crystalline was destroyed. The oligo-chitosan hydrolyzed from IL-pretreated chitosan, coded as COS-IL, showed a DP of 3~5, in contrast to DP 5~8 with oligo-chitosan obtained from untreated chitosan(coded as COS-UN). COS-IL was more effective than COS-UN in inhibiting intestinal spoilage bacterials growth and it has positive effect on the growth of intestinal probiotic bacterials.

scholarly journals (2,2′-Bipyridine-κ2 N,N′)(pyridine-2,6-dicarboxylato-κ2 N,O)palladium(II) monohydrate

IUCrData ◽  
2019 ◽  
Vol 4 (12) ◽  
Author(s):  
Kwang Ha
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Coordination Geometry ◽  
Intermolecular Hydrogen Bonds ◽  
Complex Molecules ◽  
Solvent Water Molecule ◽  
Solvent Water ◽  
Square Planar ◽  
Bipyridine Ligand

In the title compound, [Pd(C7H3NO4)(C10H8N2)]·H2O, the PdII cation is four-coordinated in a distorted square-planar coordination geometry defined by the two N atoms of the 2,2′-bipyridine ligand, one O atom and one N atom from the pyridine-2,6-dicarboxylate anion. The complex and solvent water molecule are linked by intermolecular hydrogen bonds. In the crystal, the complex molecules are stacked in columns along the a axis.

Charge density study of bis(clonixato)bis(ethanol) bis(imidazole)copper(II) complex

2018 ◽  
Vol 233 (9-10) ◽  
pp. 745-752
Author(s):  
Peter Herich ◽  
Lenka Kucková ◽  
Jan Moncol ◽  
Jozef Kožíšek
Keyword(s):  
Hydrogen Bonds ◽  
Copper Atom ◽  
Topological Analysis ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Aim Analysis ◽  
Experimental Electron Density ◽  
Density Study ◽  
Imidazole Ligands ◽  
Oxygen Atoms

Abstract An experimental electronic structure of bis(clonixato)bis(ethanol) bis(imidazole)copper(II) complex, [Cu(cln)2(im)2(EtOH)2] (cln=clonixato, im=imidazole) (1) has been obtained from single-crystal X-ray diffraction data collected at 100 K using an Incoatec IμS Ag microfocus source. Metal-ligand (ML) bonds and hydrogen bonds (HBs) have been analysed using topological analysis of the experimental electron density with the atoms in molecules (AIM) approach. The central copper atom is octahedrally coordinated by two oxygen atoms from two clonixato anions and two nitrogen atoms from two imidazole ligands in equatorial plane. In axial positions are two oxygen atoms from two ethanol molecules. AIM analysis establishes that the central copper atom is bonded more strongly to the clonixato anion that to the imidazole or ethanol molecules. AIM analysis of two intramolecular and one intermolecular hydrogen bonds permits to estimate their strength. We show that the hydrogen bonds are strong enough to protect the molecule from decomposition in solvent media and to disable the more reactive imidazole-Cu-clonixato complex from interacting with e.g. a macromolecule. The electrostatic potential of the complex shows a highly positive value on the central atom, so the complex is highly reactive in an interaction with negative ligands.

scholarly journals Metal Complexes of π-Expanded Ligand (7): Syntheses, Structures and Properties of Pt(II) Complexes Containing the Isomeric 1- and 2-Alkyliminomethyl Pyrene Ligands

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 476 ◽  
Author(s):  
Xuan-Dien Luong ◽  
Xuan-Truong Nguyen
Keyword(s):  
Molecular Structure ◽  
Planar Geometry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pt Complex ◽  
Physico Chemical ◽  
Clear Explanation ◽  
Square Planar ◽  
Structures And Properties ◽  
The Relationship

A [O,N] bidentate π-expanded ligand system, (E)-1-(n-octylimino)methylpyren-2-ol (2), was newly synthesized via a six-step synthesis from pyrene. The ligand 2 reacts with [PtCl2(PhCN)2] in chlorobenzene and the presence of a base at reflux for 2 h under the formation of (2(Pt)) complex with a yield of 70%. The molecular structure of (2(Pt)), studied by common spectroscopic methods and X-ray diffraction, shows a square planar geometry with a trans-configuration of the ligands. The molecular structure, absorption spectra, electrochemical properties, and phosphorescence characteristics of the (2(Pt)) complex are discussed, emphasizing the comparison with those of the previously reported Pt complex (1(Pt)) containing the isomeric ligands of 2, (E)-2-(n-octylimino)methylpyren-1-ol. The DFT calculations of the two Pt complexes are carried out and exhibit a clear explanation of the relationship between their physico-chemical characteristics.

scholarly journals Cu(II) Complexes of Isoniazid Schiff Bases: DNA/BSA Binding and Cytotoxicity Studies on A549 Cell Line

2014 ◽  
Vol 2014 ◽  
pp. 1-14 ◽  
Author(s):  
Pulipaka Ramadevi ◽  
Rinky Singh ◽  
Akhilesh Prajapati ◽  
Sarita Gupta ◽  
Debjani Chakraborty
Keyword(s):  
Human Lung Cancer ◽  
Azomethine Nitrogen ◽  
Planar Geometry ◽  
Lung Cancer Cell ◽  
Bsa Binding ◽  
Square Planar ◽  
Cytotoxicity Studies ◽  
Staining Techniques ◽  
Bovine Serum Albumin Binding ◽  
Ct Dna

A series of isonicotinoyl hydrazones have been synthesized via template method and were complexed to Cu(II). The ligands are coordinated to Cu(II) ion through the enolic oxygen and azomethine nitrogen resulting in a square planar geometry. The CT-DNA and bovine serum albumin binding propensities of the compounds were determined spectrophotometrically, the results of which indicate good binding propensity of complexes to DNA and BSA with high binding constant values. Furthermore, the compounds have been investigated for their cytotoxicities on A549 human lung cancer cell. Also the mode of cell death was examined employing various staining techniques and was found to be apoptotic.

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