Coordination behavior of dimethyl pyridine-2,6-dicarboxylate towards mercury(II), cadmium(II) and chromium(III) in the solid- and gaseous state supported by CSD studies

Hakimi, Mohammad; Mardani, Zahra; Moeini, Keyvan; Mohr, Fabian

doi:10.1016/j.poly.2015.10.038

Cited by 35 publications

(23 citation statements)

References 46 publications

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“…1) revealed a ve coordinate Cu(II) center bound to the tetradentate HEAC ligand and one chloro ligand, with one chloride anion per copper center to balance charge. The nature of penta-coordinate geometry can be assessed by applying the formula proposed by Addison et al 41,42 The angular structural parameter, s (s ¼ (b À a)/60, where a and b are the two largest angles at the copper atom with b $ a), was calculated to be 0.07 indicating a slightly distorted square-pyramidal geometry around the copper atom ( Fig. 1 and 2).…”

Section: Description Of the Crystal Structuresmentioning

confidence: 99%

Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(ii) and zinc(ii) complexes evaluated by experimental and theoretical methods

et al. 2018

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2-(2-Hydroxyethylamino)ethylamino)cyclohexanol (HEAC) and copper and zinc complexes, [Cu(HEAC) Cl]Cl (1), [Cu(HEAC)Br]Br (2), [Zn(HEAC)Cl 2 ] (3), were prepared and identified by elemental analysis, FT-IR, UV-Vis, 1 H NMR spectroscopy and single-crystal X-ray diffraction. Also nanoparticles of 1-3 were prepared for anticancer studies by ultrasonic irradiation. Particle size and morphology of the nano particles are investigated by PXRD and SEM, respectively. X-ray analysis revealed that the ionic complexes 1 and 2 are isostructural. In the structure of complexes 1 and 2, the metal atom has a CuN 2 O 2 X (X: Cl (1), Br (2)) environment with square-pyramidal geometry, containing the tetradentate N 2 O 2 -donor HEAC. The bond length of the axial position in the square-pyramidal geometry of 1 and 2 is elongated. Complex 3 has a ZnN 2 OCl 2 environment with trigonal bipyramidal geometry around the zinc atom in which the HEAC acts as mer-N 2 O-donor. The ability of HEAC and nano particles 1-3 to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) are investigated by docking calculations. For examination of the docking results, the in vitro activities of four compounds against the human leukemia cell line K562 were investigated by evaluation of IC 50 values and mode of cell death (apoptosis). The thermodynamic stability of the compounds along with the charge distribution pattern were studied by DFT and NBO analysis, respectively.

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Section: Description Of the Crystal Structuresmentioning

confidence: 99%

Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(ii) and zinc(ii) complexes evaluated by experimental and theoretical methods

et al. 2018

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“…In this structure, the copper ion has a coordination number of five, by coordination of the one oxygen and two nitrogen atoms of one AEPC ligand and two nitrogen atoms of two thiocyanate ions. A five-coordinate geometry of 1 may adopt either a square pyramidal or a trigonal bipyramidal structure which is determined by applying the formula of Addison et al [41,42]. The thiocyanato ligands in 1 coordinate through their nitrogen atom.…”

Section: Spectroscopic Characterizationmentioning

confidence: 99%

Structural conversion of an oxazolidine ligand upon treatment with copper(I) and (II) halides; structural, spectral, theoretical and docking studies

Mardani

Golsanamlou

Jabbarzadeh

et al. 2018

Journal of Coordination Chemistry

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“…The zinc atom is coordinated by one nitrogen atom of a 4,4'-bipyridine ligand and four oxygen atoms of two DPPD ligand with coordination number of five. A penta-coordinate geometry of 3, may adopt either a square pyramidal or a trigonal bipyramidal structure which is determined by applying the formula of Addison et al[74,75]. The angular structural parameter, τ (τ = (β -α)/60, where α and β are the two largest angles at the zinc atom with β ≥ α), was calculated to be 0.31 and 0.30, respectively for Zn1A and Zn1B indicating a distorted square-pyramidal geometry (Fig.…”

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confidence: 99%

Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

Marandi

Moeini

Alizadeh

et al. 2018

Inorganica Chimica Acta

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Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)} n (1); HDPPD: 1,3diphenylpropane-1,3-dione; PYZ: pyrazine,4'-Bipy)(DPPD) 2 } n (2) Bipy: bipyridine [(DPPD) 2 Zn(μ-4,4'-Bipy)Zn(DPPD) 2 ] (3), {Cd(μ-DPP)(DPPD) 2 } n (4); DPP: 1,3-di(pyridin-4yl)propane and (Z)-3-hydroxy-1,3-bis(4-methoxyphenyl)prop-2-en-1-one (Z-HMPP), were prepared and identified by elemental analysis, FT-IR, 1 H NMR spectroscopy and singlecrystal X-ray diffraction. 1,2 and 4 form 1D coordination polymers whereas 3 adopts a binuclear structure with the zinc atom in a distorted square-pyramidal geometry. In addition to these complexes, the enolic structure of the Z-HMPP is reported. The ability of compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) is investigated by the Docking calculations (for 3 and its ligands). The charge distribution pattern of the optimized structure of 3 was studied by NBO analysis. The Polymer Stability Slope for pentameric chain (PSS 5 , new parameter which is proposed in this paper) of the coordination polymers of 1, 2 and 4 were calculated to investigate the variation of energy level during the growing the polymeric chain in the solid phase.

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Coordination behavior of dimethyl pyridine-2,6-dicarboxylate towards mercury(II), cadmium(II) and chromium(III) in the solid- and gaseous state supported by CSD studies

Cited by 35 publications

References 46 publications

Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(ii) and zinc(ii) complexes evaluated by experimental and theoretical methods

Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(ii) and zinc(ii) complexes evaluated by experimental and theoretical methods

Structural conversion of an oxazolidine ligand upon treatment with copper(I) and (II) halides; structural, spectral, theoretical and docking studies

Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies

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