scholarly journals Structural study of the coordination behavior of a tetradentate NO3-donor amino alcohol ligand toward a CdII:HgII mixture

2017 ◽  
Vol 72 (5) ◽  
pp. 335-340
Author(s):  
Zahra Mardani ◽  
Vali Golsanamlou ◽  
Saba Khodavandegar ◽  
Keyvan Moeini ◽  
Alexandra M.Z. Slawin ◽  
...  
Keyword(s):  
Cadmium Atom ◽  
X Ray Diffraction ◽  
Cadmium Complexes ◽  
X Ray ◽  
H Nmr ◽  
Binuclear Structure ◽  
Coordination Behavior ◽  
Ft Ir ◽  
Structural Database ◽  
Minimum Distortion

AbstractIn this work, the reaction of 2,2′,2″-nitrilotriethanol (NTE) with a 1:1 mixture of CdI2and HgI2is investigated. The complex [Cd(NTE)2][Hg2(μ-I)2I4] was synthesized and identified by elemental analysis, FT-IR,1H NMR spectroscopy and single-crystal X-ray diffraction. The structure of the [HNTE]Cl salt is also presented. In the crystal structure of the complex, the cadmium atom has a CdN2O6environment in a slightly distorted cube geometry. This geometry is one of the rare cube geometries with a minimum distortion among the Cambridge Structural Database structures for cadmium complexes. The anionic moiety has a binuclear structure with the mercury atoms being in tetrahedral environments. In the network of the complex, in addition to O−H · · · I hydrogen bonds, there are I · · · I interactions which lead to ten-membered rings.

Synthesis and crystal structures of two new lead(II) complexes with the pincer-type ligand 4′-(4-chlorophenyl)-2,2′:6′,2″-terpyridine (Cl-Ph-tpy): subtle interplay of weak intermolecular interactions

2020 ◽  
Vol 75 (12) ◽  
pp. 1043-1048
Author(s):  
Farzin Marandi ◽  
Harald Krautscheid
Keyword(s):  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Elemental Analysis ◽  
Central Unit ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Weak Intermolecular Interactions ◽  
Binuclear Structure ◽  
Ft Ir

AbstractA dinuclear and a tetranuclear complex of lead(II) with the pincer-type ligand 4′-(4-chlorophenyl)-2,2′:6′,2″-terpyridine (Cl-Ph-tpy), [Pb2(Cl-Ph-tpy)2(μ-I)2I2] (1) and [Pb4(Cl-Ph-tpy)4(μ-Br)4(μ-OH2)Br4]·2CH3OH (2), have been synthesized and characterized by elemental analysis, FT-IR and 1H NMR spectroscopy, and by single-crystal X-ray diffraction. In the binuclear structure of 1, the Pb atom has a hemidirected PbN3I3 environment with a Pb(μ-I)2Pb central unit. In the tetranuclear structure of 2, two crystallographically independent Pb(II) centres having hemidirected PbN3Br3 and PbN3OBr2 environments are connected to Pb(μ-Br)Pb(μ-Br)2(μ-OH2)Pb(μ-Br)Pb chains. The supramolecular features in 1 and 2 are supported through weak but directional C–H···Cl, C–H···I and C–H···Br, C–H···O, O–H···Br, and O···Br interactions and aromatic π-π stacking.

Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbIIcomplexes containing a triazinic ligand

2019 ◽  
Vol 75 (8) ◽  
pp. 1023-1030
Author(s):  
Farzin Marandi ◽  
Keyvan Moeini ◽  
Zahra Mardani ◽  
Harald Krautscheid
Keyword(s):  
Density Functional ◽  
Aromatic Rings ◽  
Functional Theory ◽  
One Dimensional ◽  
X Ray ◽  
H Nmr ◽  
1D Coordination Polymer ◽  
Binuclear Structure ◽  
Ft Ir ◽  
Structural Database

Two lead(II) complexes of 5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine (DFPT), namely one-dimensional (1D)catena-poly[[bis[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-κN)-1,2,4-triazine-κN2]lead(II)]-di-μ-thiocyanato-κ2N:S;κ2S:N], [Pb(NCS)2(C16H10N4O2)2]n,1, and binuclear di-μ-dicyanamido-κ2N1:N5;κ2N5:N1-bis{[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-κN)-1,2,4-triazine-κN2](nitrato-κ2O,O′)lead(II)}, [Pb2(C2N3)2(NO3)2(C16H10N4O2)4],2, as well as DFPT itself, were prepared and identified by elemental analysis, FT–IR,1H NMR spectroscopy and single-crystal X-ray structural analyses. In the double-chain 1D coordination polymer of1and the binuclear structure of2, the Pb atom has ahemidirected-PbN6S2and a rareholodirected-PbN6O2environment, respectively, with a distorted cubic geometry. All the coordination modes of dicyanamide ligands within lead complexes were studied using the Cambridge Structural Database (CSD) to compare them with the structures of1and2. In addition to hydrogen bonds, the crystal networks are stabilized by π–π stacking interactions between the triazine, furyl and pyridine aromatic rings. The most stable theoretical structures of the title compounds predicted by density functional theory (DFT) calculations were compared with the solid-state results.

Liquid crystalline polyureas with oligo(ethylene glycol) sequences

e-Polymers ◽  
2010 ◽  
Vol 10 (1) ◽  
Author(s):  
Shahram Mehdipour-Ataei ◽  
Leila Akbarian-Feizi
Keyword(s):  
Liquid Crystalline ◽  
Spectroscopic Method ◽  
Polymerization Reaction ◽  
X Ray Diffraction ◽  
Subsequent Reaction ◽  
Scanning Calorimetry ◽  
Polar Solvents ◽  
X Ray ◽  
H Nmr ◽  
Ft Ir

AbstractA diamine monomer containing ester, amide and ether functional groups was prepared and its polymerization reaction with different diisocyanates to give main chain poly(ester amide ether urea)s was investigated. The monomer was synthesized via reaction of terephthaloyl chloride with 4-hydroxybenzoic acid and subsequent reaction of the resulted diacid with 1,8-diamino-3,6-dioxaoctane. The polymers were characterized by FT-IR and 1H-NMR spectroscopic method and elemental analysis. The resulting polymers exhibited excellent solubility in polar solvents. Crystallinity of the resulted polymers was evaluated by wide-angle X-ray diffraction (WXRD) method, and they exhibited semi-crystalline patterns. The glass transition temperatures (Tg) of the polymers determined by differential scanning calorimetry (DSC) and dynamic mechanical thermal analysis (DMTA) were in the range of 88-112 °C. The temperatures for 10% weight loss (T10) from their thermogravimetric analysis (TGA) curves were found to be in the range of 297-312 °C in air. Also the prepared polyureas showed liquid crystalline character.

Structural, spectral and docking studies of a coordination polymer of zinc(II) formed by a pyridine-derived linker

2018 ◽  
Vol 73 (6) ◽  
pp. 369-375 ◽  
Author(s):  
Farzin Marandi ◽  
Keyvan Moeini ◽  
Fereshteh Alizadeh ◽  
Zahra Mardani ◽  
Ching Kheng Quah ◽  
...  
Keyword(s):  
Coordination Polymer ◽  
Docking Studies ◽  
Stacking Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Docking Calculations ◽  
Ft Ir ◽  
Zinc Coordination ◽  
Linear Coordination

AbstractA mixed ligand zinc coordination polymer, {Zn(μ-DPE)(DBM)2}n (1) (HDBM: dibenzoylmethane and DPE: (E)-1,2-di(pyridin-4-yl)ethene), was prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. In the 1D linear coordination polymer of 1, the zinc atom has a ZnN2O4 environment with octahedral geometry. These complex units are linked by the bridging of the planar N2 donor DPE ligands. In the coordination network of complex 1, in addition to the hydrogen bonds, the network is more stabilized by π–π stacking interactions between pyridine and β-diketone moieties of the ligands. These interactions increase the ability of the compound to interact with biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) as investigated by docking calculations.

Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde and complexation of the products with CuII and CdII along with docking studies

2019 ◽  
Vol 75 (7) ◽  
pp. 951-959 ◽  
Author(s):  
Zahra Mardani ◽  
Mohammad Hakimi ◽  
Keyvan Moeini ◽  
Fabian Mohr
Keyword(s):  
Crystal Packing ◽  
Docking Studies ◽  
Molar Ratio ◽  
Distorted Octahedral Geometry ◽  
X Ray Diffraction ◽  
Donor Ligand ◽  
X Ray ◽  
H Nmr ◽  
Distorted Octahedral ◽  
Ft Ir

The reaction between 2-[2-(aminoethyl)amino]ethanol and pyridine-2-carbaldehyde in a 1:2 molar ratio affords a mixture containing 2-({2-[(pyridin-2-ylmethylidene)amino]ethyl}amino)ethanol (PMAE) and 2-[2-(pyridin-2-yl)oxazolidin-3-yl]-N-(pyridin-2-ylmethylidene)ethanamine (POPME). Treatment of this mixture with copper(II) chloride or cadmium(II) chloride gave trichlorido[(2-hydroxyethyl)({2-[(pyridin-2-ylmethylidene)amino]ethyl})azanium]copper(II) monohydrate, [Cu(C10H16N3O)Cl3]·H2O or [Cu(HPMAE)Cl3]·H2O, 1, and dichlorido{2-[2-(pyridin-2-yl)oxazolidin-3-yl]-N-(pyridin-2-ylmethylidene)ethanamine}cadmium(II), [CdCl2(C16H18N4O)] or [CdCl2(POPME)], 2, which were characterized by elemental analysis, FT–IR, Raman and 1H NMR spectroscopy and single-crystal X-ray diffraction. PMAE is potentially a tetradentate N3O-donor ligand but coordinates to copper here as an N2 donor. In the structure of 1, the geometry around the Cu atom is distorted square pyramidal. In 2, the Cd atom has a distorted octahedral geometry. In addition to the hydrogen bonds, there are π–π stacking interactions between the pyridine rings in the crystal packing of 1 and 2. The ability of PMAE, POPME and 1 to interact with ten selected biomolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II and B-DNA) was investigated by docking studies and compared with doxorubicin.

A coordination polymer of mercury(II) formed by triazole-based and chloride linkers

2017 ◽  
Vol 72 (8) ◽  
pp. 573-577 ◽  
Author(s):  
Seyed Ghorban Hosseini ◽  
Keyvan Moeini ◽  
Mohammed S.M. Abdelbaky ◽  
Santiago García-Granda
Keyword(s):  
Coordination Polymer ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray ◽  
Coordination Numbers ◽  
H Nmr ◽  
Square Planar ◽  
Polymeric Chains ◽  
Ft Ir ◽  
Hybrid Coordination

AbstractIn this work, a coordination polymer formed from 4,5-diamino-3-methyl-4H-1,2,4-triazol-1-ium chloride (DAMT·HCl) and HgCl2 formulated as [Hg5(μ-DAMT)2(μ-Cl)6(μ3-Cl)2Cl2]n has been prepared and characterized by elemental analysis, FT-IR, 1H NMR spectroscopy, and single-crystal X-ray diffraction. X-ray analysis of the complex revealed an organic-inorganic hybrid coordination polymer containing three different mercury atoms with coordination numbers of 4 (HgN(μ-Cl)2(μ3-Cl)), 5 (Hg(μ-Cl)3(μ3-Cl)Cl), and 6 (HgN2(μ-Cl)2(μ3-Cl)2) and seesaw, octahedral, and square pyramidal geometries, respectively. The polymeric chains are extended to a three-dimensional (3D) array by C–H···Cl and N–H···Cl interactions. In addition to these hydrogen bonds, there are Hg···Cl interactions with the mercury atoms with coordination numbers 4 and 5 to complete their pseudo-square planar and -octahedral geometries, respectively.

A clothes-peg-shaped binucleartrans-bis(2-aminotroponato)palladium(II) complex bearing pentamethylene spacers

2013 ◽  
Vol 69 (5) ◽  
pp. 503-505 ◽  
Author(s):  
Naruyoshi Komiya ◽  
Takeharu Kageyama ◽  
Masaya Naito ◽  
Takeshi Naota
Keyword(s):  
Single Crystal ◽  
Mass Spectroscopy ◽  
Crystalline State ◽  
Palladium Complex ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Π Stacking ◽  
Ft Ir ◽  
Molecular Unit

rac-Bis{μ-trans-2,2′-[pentane-1,5-diylbis(azanediyl)]ditroponato}dipalladium(II), [Pd2(C19H20N2O2)2], has been synthesized and fully characterized using single-crystal X-ray diffraction,1H NMR, FT–IR and mass spectroscopy. Thetranscoordination, vaulted structure andanticonformation have been unequivocally established from the X-ray diffraction studies. This is the first example of a bis(aminotroponato)palladium complex. In the crystalline state, the molecule has twofold symmetry and each molecular unit undergoes intermolecular offset π-stacking of the tropone rings to afford heterochiral interpenetrating dimers that are aligned in a lamellar manner with a herringbone packing motif.

Linear alkaline earth metal phosphinate coordination polymers: synthesis and structural characterization

2014 ◽  
Vol 70 (3) ◽  
pp. 602-607 ◽  
Author(s):  
Jeffrey A. Rood ◽  
Ashley L. Huttenstine ◽  
Zachery A. Schmidt ◽  
Michael R. White ◽  
Allen G. Oliver
Keyword(s):  
Coordination Polymers ◽  
Alkaline Earth ◽  
Linear Chain ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
X Ray Diffraction ◽  
X Ray ◽  
H Nmr ◽  
Elemental Analyses ◽  
Ft Ir

Reaction of alkaline earth metal salts with diphenylphosphinic acid in dimethylformamide solvent afforded four coordination polymers: [Mg3(O2PPh2)6(DMF)2]·2DMF (I), [Ca(O2PPh2)2(DMF)2] (II), [Sr(O2PPh2)2(DMF)2] (III) and [Ba(O2PPh2)2(DMF)2] (IV) (where DMF isN,N-dimethylformamide). Single-crystal X-ray diffraction revealed that all four compounds produce linear chain structures in the solid state, with the Ca, Sr and Ba forming isostructural crystals. The bulk materials were characterized by FT–IR and1H NMR spectroscopy and elemental analyses.

Synthesis, Crystal Structure and Luminescence Properties of a Cyclometalated Ir(III) Complex of 3,4-Diphenylcinnoline

2010 ◽  
Vol 65 (4) ◽  
pp. 511-s518 ◽  
Author(s):  
Bi-Hai Tong ◽  
Fang-Hui Wu ◽  
Qun-Bo Mei ◽  
Qian-Feng Zhang
Keyword(s):  
Crystal Structure ◽  
Mass Spectroscopy ◽  
Luminescence Properties ◽  
Iridium Complex ◽  
X Ray Diffraction ◽  
Strong Emission ◽  
X Ray ◽  
H Nmr ◽  
Strong Emission Band ◽  
Ft Ir

An iridium(III) complex, [(dpci-H)2Ir(dafo)](PF6) (dpci-H = deprotonated 3,4-diphenylcinnoline, dpci; dafo = 4,5-diazafluoren-9-one), was synthesized from the reaction of the iridium complex [Ir(dpci-H)2(Cl)]2 and dafo in methanol, and characterized by single-crystal X-ray diffraction along with FT-IR, UV/Vis, 1H NMR and mass spectroscopy. The luminescence properties and the decay of the cyclometalated iridium(III) complex were also investigated. Excitation at the absorption wavelength (469 nm) resulted in a strong emission band centered at 591 nm with a lifetime of 0.9 μs.

scholarly journals A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

2020 ◽  
Vol 75 (3) ◽  
pp. 287-293
Author(s):  
Samireh Hosseini ◽  
Zahra Mardani ◽  
Keyvan Moeini ◽  
Cameron Carpenter-Warren ◽  
Alexandra M.Z. Slawin ◽  
...  
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Distribution Patterns ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
H Nmr ◽  
Crystal Network ◽  
Ft Ir ◽  
Orbital Analysis

AbstractIn this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as ${\rm{R}}_{\rm{2}}^{\rm{2}}(12,{\rm{ }}14),{\rm{ R}}_{\rm{6}}^{\rm{6}}(24,{\rm{ }}26,{\rm{ }} \ldots ,{\rm{ }}46).$ The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

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