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

Two new silver(I) coordination polymers with 4,4 '-bipyridine and two perfluoro-beta-diketonates

Two coordination polymers (CPs) based on a Ag-I/perfluoro-beta-diketonate/N-donor ligand, [Ag(4,4'-bpy)(hfa)](n), (1) and [Ag(4,4'-bpy)(ttfa)](n) (2), where 4,4'-bpy is 4,4'-bipyridine, Hhfa is hexafluoroacetylacetone, and Httfa is thenoyltrifluoracetylacetone, were prepared and characterized by elemental analysis, IR and H-1 NMR spectroscopy as well as X-ray crystallography and electrochemical properties were studied. The complexes display 1D CPs structurally quite similar to another. The adjacent chains are further inter-linked via Ag center dot center dot center dot Ag, Ag center dot center dot center dot O contacts to generate 1D ladder (double chains) structures. Abundant weak interactions, such as pi-pi, C-H center dot center dot center dot F, C-H center dot center dot center dot O and F center dot center dot center dot F interactions, provide additional assembly forces, leading to 3D supramolecular networks for 1 and 2. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved

A New 3D Coordination Polymer of Bismuth with Nicotinic Acid N-Oxide

The new three-dimensional coordination polymer {[Bi(NNO)2(NO3)]·1.5H2O}n (1, NNO− = nicotinate N-oxide) was synthesized and characterized by elemental analysis, IR and 1H-NMR spectroscopy, as well as single-crystal X-ray diffraction analysis. 1 crystallizes in the monoclinic space group C2/c. The crystal structure consists of a rectangular-shaped grid constructed with NNO linkers. Cavities of a diameter of 7.9–8.3 Å2 are filled with disordered water molecules. The thermal stability of the compound was evaluated by thermogravimetric analysis

Three-Dimensional Supramolecular Network Directed by Intermolecular Interactions in [Pb2(dmp)2(hfacac)4]

To investigate the interactions between noncovalent bond donor and acceptor giving rise to three dimensional networks, compound [Pb2(dmp)2(hfacac)2] (1) (dmp = 2,9-dimethyl-1,10-henanthroline and Hhfacac = hexafluoroacetylacetonate) has been prepared and characterized by elemental analysis, IR, 1H NMR, and 13C NMR spectroscopy and its crystal structures was investigated. The single crystal structure show the coordination number of Pb(II) to be eight with two N-donor atoms from a “dmp” ligand and six O-donors from the anionic ligands. The supramolecular structure of 1 is realized by weak directional C–H∙∙∙O–C, C–F∙∙∙F–C and π–π stacking interactions