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

In this work, the reaction of 2,2′,2″-nitrilotriethanol (NTE) with a 1:1 mixture of CdI2 and HgI2 is 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 CdN2O6 environment 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.Publisher PDFPeer reviewe

2D-coordination polymer containing lead(II) in a hemidirected PbO4S3 environment formed by molecular breaking of the 1,3-oxathiolane ligand

new 1,3-oxathiolane-based ligand, 2-(1,3-oxathiolan-2-yl)pyridine, was prepared and its coordination to lead(II) was investigated. Experiments revealed a ligand-breaking reaction during the complexation process, which leads to the formation of a 2D-coordination polymer of lead(II), [Pb(μ3-HME)(μ-OAc)]n; H2ME: 2-mercaptoethanol. The compounds have been characterized by elemental analysis, FT-IR, 1H NMR spectroscopy and single-crystal X-ray diffraction. X-ray analysis revealed a 2D-coordination polymer extending via acetato bridges. The lead(II) center adopts a rare PbO4S3-distorted pentagonal bipyramidal geometry with a hemidirected arrangement. Upon coordination, the thiol group of the H2ME ligand is deprotonated to coordinate as an anionic ligand. The network extends in sheets in the crystallographic ab plane via Pb–S–Pb and Pb–O–Pb bridges, aided by O–H⋯O hydrogen bonds.Publisher PDFPeer reviewe

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

Five compounds, {(μ-OAc)(DPPD)Cd(μ-PYZ)Cd(DPPD)(μ-OAc)}n ( 1 ); HDPPD: 1,3-diphenylpropane-1,3-dione; PYZ: pyrazine, {Cd(μ-4,4'-Bipy)(DPPD)2}n ( 2 ) Bipy: bipyridine [(DPPD)2Zn(μ-4,4'-Bipy)Zn(DPPD)2] ( 3 ), {Cd(μ-DPP)(DPPD)2}n ( 4 ); DPP: 1,3-di(pyridin-4-yl)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, 1H NMR spectroscopy and single-crystal 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 (PSS5, 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.PostprintPeer reviewe

An ionic Cd/Hg mixed-metal complex with an aminoalcohol ligand

This study was supported financially by the Iran National Science Foundation (INSF).A cadmium-mercury mixed-metal complex of cis-2-((2-((2-hydroxyethyl)amino)ethyl)amino)cyclohexan-1-ol (HEAC), [Cd(HEAC)2][HgI4] (1), was prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy, and single-crystal X-ray diffraction. The X-ray analysis revealed an ionic structure for 1 in which the cadmium and mercury atoms have CdN4O2 and HgI4 environments, with distorted octahedral and tetrahedral geometries, respectively. The packing of the components in the crystal of 1 is supported by O-H···I hydrogen bonds, and these interactions lead to the formation of an R44 ${\rm{R}}$ (22) motif.Publisher PDFPeer reviewe

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

In this work, the 2-(2-(pyridin-2-yl)oxazolidin-3-yl)ethanol (AEPC) ligand was prepared under solvent free conditions using ultrasonic irradiation, before reaction with a Cu(NO3)2/KSCN mixture, CuCl2 and CuI, the products of which were characterized by elemental analysis, UV-Vis, FT-IR spectroscopy and single-crystal X-ray diffraction. The X-ray analyses results revealed that AEPC, after reactions with the three copper(I/II) halides, gave structures ([Cu(DEA)Cl2] ( 2 ), DEA = diethanolamine, [Cu(BHEG)2] ( 3 ), BHEG = bis(2-hydroxyethyl)glycinato), however it retains its structure on treatment with Cu(NO3)2/KSCN mixture ([Cu(AEPC)(NCS)2] ( 1 )). The geometrical parameters for the complexes were compared with the Cambridge Structural Database (CSD) and coordination modes for thiocyanate ion were extracted. In the crystal structure of 1 , the copper ion has a distorted square-pyramidal geometry and a CuNpyN2NCSNtertOalc environment in which the AEPC acts as NN'O-donor in a facial coordination mode. In the crystal structure of 2 , the copper ion has a Cu(Nsec)(Oalc)2Cl2 environment and distorted square-pyramidal geometry in which the DEA ligand is coordinated as a mer-NO2-donor. The copper ion in 3 has a CuN2O4 environment and distorted octahedral geometry. The ability of these compounds to interact with the nine biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) was investigated by Docking calculations and compared with that of doxorubicin. The thermodynamic stability of 1 and its isomer and also charge distribution patterns were studied by DFT and NBO analysis, respectively.PostprintPeer reviewe