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prelims, contents pages
Polyhedron 30, issue 5, 24 March 2011
Contents lists available at ScienceDirect
Polyhedron journal homepage: www.elsevier.com/locate/poly
Contents Research Papers Raquel S. Amim, Marcelo R.L. Oliveira, Jan Janczak, Mayura M.M. Rubinger, Lígia M.M. Vieira, Leandro C. Alves and Laércio Zambolim Polyhedron 30 (2011) 683 Syntheses, characterization, crystal structure and antifungal activity of four tetraphenylphosphonium bis(N-R-sulfonyldithiocarbimato)zincate(II) salts
Hisila Santacruz, Rosa Elena Navarro, Lorena Machi, Rocío Sugich-Miranda and Motomichi Inoue Polyhedron 30 (2011) 690 Solution structures of fluorescent Zn(II) complexes with bis(naphthyl amide)–EDTA
Ramiro Díaz, Angélica Francois and Bárbara Loeb Polyhedron 30 (2011) 697 Synthesis and characterization of rhenium(I) complexes with the polypyridinic quinone functionalized electron acceptor ligand [3,2a:20 ,30 -c]-benzo[3,4]-phenazine-11,16-quinone, Nqphen
Elsevier Ltd.
Four new compounds of the general formula: (Ph4P)2[Zn(RSO2N@CS2)2] where Ph4P = tetraphenylphosphonium cation, R = 4-FC6H4 (1), 4-ClC6H4 (2), 4-BrC6H4 (3) and 4-IC6H4 (4), were characterized by X-ray diffraction, IR and NMR spectroscopy. The conformation of bis(N-R-sulfonyldithiocarbimato)zincate(II) dianion (R = 4FC6H4, 4-ClC6H4, 4-BrC6H4 and 4-IC6H4) in the isomorphic complexes 2, 3 and 4 is very similar but different from that found in the compound 1. The compounds are active against the phytopathogenic fungus Colletotrichum gloeosporioides.
Zinc(II) complexes of two isomeric EDTA-based naphthalene bichromophores show notable differences in structural, dynamic, and consequent emission-spectral properties despite that the two ligands differ only in the substitution position of the naphthyl group.
Re(I) complexes with the polypyridinic quinone substituted acceptor ligand [3,2-a:20 ,30 -c]-benzo[3,4]-phenazine-11,16-quinone (Nqphen) was synthesized. Spectroscopic and electrochemical characterization of these compounds are reported.
CO
O N
CO
N
(I)
PF6
Re N O
CO
N L
iv
Zorka Stanic´, Tijana Dimic´, Zoran Simic´, Ljiljana Jakšic´ and Stella Girousi Polyhedron 30 (2011) 702 Electrochemical characterization and analytical application of arsenopyrite mineral in nonaqueous solutions by voltammetry and potentiometry
Linda Götzke, Kerstin Gloe, Katrina A. Jolliffe, Leonard F. Lindoy, Axel Heine, Thomas Doert, Anne Jäger and Karsten Gloe Polyhedron 30 (2011) 708 Nickel(II) and zinc(II) complexes of N-substituted di(2-picolyl)amine derivatives: Synthetic and structural studies
Kinsuk Das, Tarak Nath Mandal, Somnath Roy, Atanu Jana, Saugata Konar, Cai-Ming Liu, Anil Kumar Barik and Susanta Kumar Kar Polyhedron 30 (2011) 715 Syntheses, crystal structures and magnetic properties of two dicopper(II) complexes and a zigzag 1-D Cu(II) complex of a bidentate pyridyl-pyrazole ligand
O.O.E. Onawumi, O.O.P. Faboya, O.A. Odunola, T.K. Prasad and M.V. Rajasekharan Polyhedron 30 (2011) 725 Mixed ligand tris-chelate of copper(II) with N,Ndonor ligands – Synthesis, structure and spectra of [Cu(en)(phen)2]X2Æ2phenÆ8H2O (X = Cl–, NO3–)
Contents
Cyclic voltammetry was applied for arsenopyrite mineral characterization in non-aqueous solution. The arsenopyrite mineral as a new indicator electrode for the potentiometric titrations of acids and bases in acetonitrile and propionitrile was studied. This electrode exhibited useful features with respect to its mechanical resistance, very low cost, simple preparation, great hardiness and chemical inertness to the working mediums.
The synthesis of the Ni(II) and Zn(II) nitrate complexes of di(2-picolyl)amine and selected N-substituted derivatives is described; three crystal structures have been determined. While related coordination sphere geometries were found for all three complexes, quite different lattice structures in the form of extended framework arrangements occur in each case involving both multiple hydrogen bonds and p–p stacking interactions.
Two dinuclear copper compounds [Cu2(pypz)2(N3)2(NO3)2] (1), [Cu2(pypz)2(OH)2(NO3)2] (2) and one 1-D polymeric Cu(II) complex [Cu(pypz)(dca)3]n (3)] have been synthesized and characterized. The azide bridged complex 1 is pseudo-octahedral whereas hydroxo and dicyanamide bridged complexes (2 and 3, respectively) are square pyramidal. 1, 2 are strongly ferromagnetic whereas 3 shows weak ferromagnetism.
The crystallization of [Cu(en)(phen)2]2+ is facilitated by extensive stacking and hydrogen bonding interactions. The drawing shows two uncoordinated phenanthroline molecules interacting with the copper(II) chelate in the crystals of the chloride as well as the nitrate salt. The water molecules in the hydrated crystals form networked clusters along with the anions.
Contents
Monika Wałez sa-Chorab, Artur R. Stefankiewicz, Dawid Ciesielski, Zbigniew Hnatejko, Maciej Kubicki, Julia Kłak, Maria J. Korabik and Violetta Patroniak Polyhedron 30 (2011) 730 New mononuclear manganese(II) and zinc(II) complexes with a terpyridine ligand: Structural, magnetic and spectroscopic properties
Rashmi Chourasia and O.P. Shrivastava Polyhedron 30 (2011) 738 Crystal structure modeling, electrical and microstructural characterization of manganese doped barium zirconium titanate ceramics
J.G. Małecki, B. Machura, A. S´witlicka, T. Gron´ and M. Bałanda Polyhedron 30 (2011) 746 Thiocyanate manganese(II) complexes with pyridine and its derivatives ligands [Mn(SCN)2(L)4/2] where L = py, c-pic, pyCH2OH, py–NH–py (dpa) complexes have been prepared and studied by IR and UV–Vis spectroscopy, and X-ray crystallography. Electronic structures of the complexes were calculated using DFT method, and the descriptions of frontier molecular orbitals and the relocation of the electron density of the compounds were determined.
Madhulata Shukla, Nitin Srivastava, Satyen Saha, T.R. Rao and Sailaja Sunkari Polyhedron 30 (2011) 754 Synthesis, structure, UV–Vis–IR spectra, magnetism and theoretical studies on CuII[(2-aminomethyl)pyridine](thiocyanate)2 and comparisons with an analogous CuII complex The ligand influenced formation of the title complexes has been discussed in the light of the structure, spectral (IR and UV–Vis), RT magnetic and theoretical studies (DFT and TDDFT). Complex 2, for which only a structure has been reported previously, has been thoroughly studied and compared with complex 1 with respect to
The reactions of the substituted terpyridine ligand L with manganese(II) 1 and zinc(II) 2 salts lead to the formation of new complexes of the general formula MLX2 (X = Cl) – 1a, 2a; Br) – 1b, NO3 – 1c, 2c and ClO4 – 1d). Their properties have been characterized through analytical, spectroscopic (ESI-MS, IR, UV–Vis) and magnetic measurements, and their structures have been confirmed by X-ray crystallography.
Zirconium and manganese enter crystallochemically in the framework of nano ceramic barium titanate at the Ti site of the perovskite chain of TiO6 octahedra. The Rietveld refinement converges to a satisfactory fit with appropriate bond distances and bond angles. The dielectric study of 10 mol% zirconium substituted manganese barium titanate (MnBTZ10) shows a diffuse ferro–para electric phase transition and relaxor behavior of the material. The dielectric response is dependent on the zirconium content and the particle size of the ceramic material.
The differences in acceptor properties of the used pyridine derivatives ligands were shown in the values of ligand field parameters determined from electronic spectra of the complexes. The magnetic properties revealed paramagnetic behavior with a weak ferromagnetic interaction and the van Vleck contribution for [Mn(SCN)2(py)4] (1), ideal paramagnetism for [Mn(SCN)2(c-pic)4] (2) and a weak antiferromagnetic interaction and the Landau contribution for [Mn(SCN)2(pyCH2OH)2] (3).
the structure and spectral properties. In the unit cell, the monomeric complex 1 assembles into 2-D layers through very weak non-bonded interactions between anionic S and Cu2+, while the octahedral complex 2 assembles into a 2-D layer in the unit cell through the H-bonding interactions between amino H and the anionic S and N3 atom. The TDDFT analysis of the absorption spectra indicate that absorption maxima are at a relatively high energy and are mainly assigned to p fi p* transitions (in pyridine) with a fair contribution of metal to ligand charge transfer (MLCT) and ligand to ligand charge transfer (LLCT) transitions. All the low lying transitions are categorized as mixed MLCT/LLCT. A very weak but broad band in the higher wavelength region has been detected and identified as a d–d transition band.
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Li-Hui Zhang, Ying-Ying Liu, Jian-Fang Ma, Jin Yang, Li-Guang Zhang, Jun Li and Yan-Wei Li Polyhedron 30 (2011) 764 Syntheses, structures and photoluminescence of a series of coordination frameworks based on dicarboxylate anion and bis(imidazole) ligand
Kazem Karami, Corrado Rizzoli and Farzaneh Borzooie Polyhedron 30 (2011) 778 Orthopalladation of phosphorus ylides in endo position with bidentate ligands
Johannes Due-Hansen, Kenny Ståhl, Soghomon Boghosian, Anders Riisager and Rasmus Fehrmann Polyhedron 30 (2011) 785 Structural characterization and catalytic properties of bis(1,1,3,3-tetramethylguanidinium) dichromate
Santanu Mandal, Tapan Kumar Karmakar, Anupam Ghosh, Michel Fleck and Debasis Bandyopadhyay Polyhedron 30 (2011) 790 Synthesis, crystal structure and antibacterial activity of a group of mononuclear manganese(II) Schiff base complexes
Contents
Ten coordination compounds based on a new dicarboxylate acid have been successfully synthesized by varying the metal centers and Ncontaining ligands, where the luminescent properties of compounds 2–4, 6, 7 and 9 have also been investigated.
The synthesis and characterization of orthopalladated complexes with bidentate ligands are reported. The X-ray crystal structure of complexes [Pd(phen)(BrBPPY)] (2c) and [Pd(bipy)(BrBPPY)] (3c) illustrate the ylide C-coordination orthopalladation in endo position.
The solid-state structure of bis(1,1,3,3-tetramethylguanidinium) dichromate is solved and described. Its thermal properties and decomposition around 170 C is observed with Raman spectroscopy, DSC and TGA. The activity in the catalytic removal of NOx of the new compound, supported on TiO2, is also reported.
Five mononuclear manganese(II) complexes of the general formula, [MnL(NCS)2] where the Schiff base L = N,N0 -bis[(pyridin-2-yl)ethylidene]ethane-1,2-diamine, (1); N,N0 -bis[(pyridin2-yl)benzylidene]ethane-1,2-diamine, (2); N,N0 -bis[(pyridin-2-yl)methylidene]propane-1, 2-diamine, (3); N,N0 -bis[(pyridin-2-yl)ethylidene]propane-1,2-diamine, (4) and N,N0 -bis[(pyridin-2-yl)benzylidene]propane-1,2-diamine, (5) have been synthesized, characterized and tested in vitro to assess antibacterial activities. X-ray crystallographic studies of 1, 2 and 4 establish their highly distorted octahedral geometry.
[R1 = H, R2 = CH3 (1); R1 = H, R2 = C 6H5 (2); R1 = CH3, R2 = H (3); R1 = CH3, R2 = CH3 (4) and R1 = CH3, R2 = C6H5 (5)]
Contents
Murat Aydemir, Akın Baysal, Saim Özkar and Leyla Tatar Yıldırım Polyhedron 30 (2011) 796 Ruthenium complexes of aminophosphine ligands and their use as pre-catalysts in the transfer hydrogenation of aromatic ketones: Xray crystal structure of thiophene-2-(N-diphenylthiophosphino)methylamine
Guoxiong Hua, Amy L. Fuller, Alexandra M.Z. Slawin and J. Derek Woollins Polyhedron 30 (2011) 805 Formation of new organoselenium heterocycles and ring reduction of 10-membered heterocycles into seven-membered heterocycles
Kang Mun Lee, Sungwoo Yoon, Junseong Lee, Jindong Kim, Youngkyu Do, Tae-Soo You and Youngjo Kim Polyhedron 30 (2011) 809 Novel zirconium complexes containing a bidentate phenoxybenzotriazole ligand
Fatemeh Niroomand Hosseini, Katayoon Kamali and S. Masoud Nabavizadeh Polyhedron 30 (2011) 814 Competition of methyltrioxorhenium (MTO) with osmium tetroxide (OsO4) for pyridines binding: Ligand binding assay
The synthesis and characterizations of two aminophosphines, their chalcogenides and ruthenium(II) complexes are described. These complexes are also used in the ruthenium-catalyzed transfer hydrogenation of ketones.
Seven- and 10-membered phosphorus– selenium heterocycles can be readily prepared by the selenation of aromatic diol (2,20 -diphenol or 1,10 -bi(2-naphthol)) and 10-membered rings can be reduced into the corresponding seven-membered monophosphorus species by loss of one molecule of H2Se and one molecule of Se via reaction with another molar of aromatic diol.
Novel mono- and dinuclear octahedral zirconium complexes having a bidentate phenoxybenzotriazole ligand were prepared and their solid state structures were determined by the single crystal X-ray crystallographic method. They proved to be useful catalysts for polyethylene production.
Competition of methyltrioxorhenium (MTO) with osmium tetroxide (OsO4) toward L = pyridine and its derivatives, based on the equilibrium constant for the reaction OsO4ÆL + MTO = MTOÆL + OsO4, has been measured.
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Archana Chaudhary, Veena Dhayal, Meena Nagar, Rakesh Bohra, Shaikh M. Mobin and Pradeep Mathur Polyhedron 30 (2011) 821 Chemically modified oximato complexes of titanium(IV) isopropoxide as new precursors for the sol–gel preparation of nano-sized titania: Crystal and molecular structure of [Ti{ONC10H16}4Æ2CH2Cl2]
B. Machura, A. S´witlicka, I. Nawrot, J. Mrozin´ski and R. Kruszynski Polyhedron 30 (2011) 832 Novel copper complexes based on the thiocyanate bridge – Synthesis, X-ray studies and magnetic properties Three novel compounds {[Cu(bpzm)(SCN)][Cu(bpzm)(MeOH)][Cu(SCN)4]}n (1a), {[Cu2(bpzm)2(l-SCN)-(SCN)3]}n (1b) and [Cu2(l-SCN)2(SCN)2(dpa)2] (2) have been obtained and characterized. The compound 1a belongs to a relatively scarce group of mixed-valence CII/CuI coordination polymers with interesting polymeric
Lucian-Cristian Pop, Desmond Mac-Leod Carey, Alvaro Muñoz-Castro, Luminita Silaghi-Dumitrescu, Annie Castel and Ramiro Arratia-Pérez Polyhedron 30 (2011) 841 Relativistic calculations of aminotroponiminate complexes containing group 15 (P, As, Sb, Bi) elements
Eduardo Schott, Ximena Zárate and Ramiro Arratia-Pérez Polyhedron 30 (2011) 846 Relativistic scalar and spin–orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO)8(l-BiPh)2] and [Re2(CO)8(l-BiPh2)2] clusters
Contents
Chemically modified oximato complexes, [Ti{OPri}4)n{L}n], have been prepared and characterized. Crystal structure of [Ti{ONC10H16}4Æ2CH2Cl2] suggests that the oximato ligand binds the metal in a dihapto g2-(N, O) manner. Sol–gel transformations yields nano-sized anatase titania, characterized by XRD, IR, Raman, SEM, EDX and absorption spectra.
architecture. It creates infinite two-dimensional structure consisting of layers extending along crystallographic plane (0 0 1). Structure 1b consists two crystallographically independent chains, whereas the compound 2 consists of dinuclear [Cu2(dpa)2(l-SCN)2(SCN)2] units. Variable-temperature magnetic susceptibility measurements show very weak antiferromagnetic interactions between the paramagnetic centres Cu(II) centers inside the dimeric units has been confirmed for structure 2.
The relativistic electronic structure calculations of N,N0 -chelated pnictogenium cations containing aminotroponiminate units, (E = P(1), As(2), Sb(3), Bi(4)), have been investigated. The role of replacement of the pnictogen atom shows a lack of systems 2–4 to act as donor ligands for the metal complexation, compared with 1, due to the positive charge over the pnictogen atoms. Also when going down into the 15 group, the aromaticity at the C5 ring is affected by the change of the pnictogen atom, while the aromaticity on the C7 ring is not affected, as suggested by the analysis of the ELF, NICS and geometrical parameters.
Relativistic DFT calculations of the electronic structure, NICS indexes and ELF function of the [Re2(CO)8(l-BiPh)2] and [Re2(CO)8(l-BiPh2)2] clusters show that the [Re2(CO)8(l-BiPh)2] cluster is an aromatic cluster, however in the [Re2(CO)8(l-BiPh2)2] cluster the aromaticity is switched off.
Contents
Gelson Manzoni de Oliveira, Aline Machado, Geraldo Wachholz Gomes, Jorge H.S.K. Monteiro, Marian R. Davolos, Ulrich Abram and Alexander Jagst Polyhedron 30 (2011) 851 Integrated X-ray crystallography, optical and computational methods in studies of structure and luminescence of new synthesized complexes of lanthanides with ligands derived from 2,6-diformylpyridine
Franklin Ferraro and Ramiro Arratia-Pérez Polyhedron 30 (2011) 860 Spin–orbit effects on the optical and magnetic properties of cerium (III) hexahalides We studied the [CeX6]3), X = Cl, Br, I octahedral complexes. The DFT geometry optimizations and the molecular properties calculations were performed using the PBE functional and TZ2P basis set through the use of the two-component ZORA Hamiltonian to include the scalar and spin–orbit relativistic effects. The optimized structures were used in the four-component
B. Machura, J.G. Małecki, A. S´witlicka, I. Nawrot and R. Kruszynski Polyhedron 30 (2011) 864 Copper(II) complexes of bis(pyrazol-1-yl)methane – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations
Paweł Subik, Agata Białon´ska and Stanisław Wołowiec Polyhedron 30 (2011) 873 Tricyclic ligands on cyclam core and X-ray crystallographic structure of hexachloro(1,11:4, 8-bis(pyridine-2,6-diyl-bis(2-(N-(2-formidoylethylene)carbamoyl)ethylene))-1,8-diazonia-4,11-diazacyclotetradecane) – dimanganese(II) dimethanol dihydrate solvate
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The new chelate complexes [Eu(dfpbpsc–H+)2](1), [Dy(fbhmp)2][Dy(dfpbbh–2H+)2]NO3 Æ2EtOHÆ2H2O and [Er2(dfpbbh–2H+)2(l-NO3)(H2O)2(OH)]ÆH2O were structurally characterized through monocrystal X-ray diffractometry. Detailed studies on the luminescent properties of complex 1, as well as ground state structure determinations and triplet energy level/HOMO– LUMO calculations were carried out through optical, synthetic and computational methods. [dfpbbh] = 2,6-diformylpyridine-bis(benzoylhydrazone); [dfpbpsc] = 2,6-diformylpyridinebis(4-phenylsemicarbazone); [fbhmp] = 2-formylbenzoylhydrazone-6-methoxide-pyridine.
SCF DSW code to calculate the molecular orbital energies and the paramagnetic resonance (giso and Ahfi) parameters. These results are in agreement with cerium chlorine-elpasolite (Cs2NaCeCl6) experimental studies. Experimentally, the ground state span the c7u symmetry in octahedral geometry, and the excited states give rise to four ‘‘4f–4f’’ type transitions and three ‘‘4f–5d’’ type transitions. The correct descriptions of such transitions are only possible by calculations which include spin–orbit coupling effects, such as, the four-component Dirac equation or its two-component ZORA approximation.
Two novel copper(II) complexes incorporating bis(pyrazol-1-yl)methane ligand (bpzm) have been synthesized. The compounds [CuCl(bpzm)2(H2O)]ClÆH2O (1) and [Cu(N3)2(bpzm)]n (2) have been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The first one is a mononuclear complex, whereas compound 2 creates one-dimensional zigzag chain structure extending along the crystallographic direction [0 0 1]. The experimental studies on the compounds 1 and 2 have been accompanied computationally by the density functional theory (DFT) calculations.
Cyclam was tetrafunctionalized by addition of four equivalents of methyl acrylate followed by condensation with four equivalents of ethylenediamine to give the derivative 3. This compound was further condensed with 2,6pyridinedicarbaldehyde and 2,6-phthaldialdehyde resulting in formation of three kinds of tricyclic products. Three of them were characterized crystallographically as well as dimanganese(II) complex of one of the isomeric tricycle.
N
N
N
HN
NH
O
O X
N
N
N
N
X 2
X
N
N
N
3
X 2: X = -CH2-CH2-CO-OCH3
1: X = H
N
3: X = -CH2-CH2-CO-NH-CH2-CH2-NH2
O
O NH
N
HN
N
N
x
Zbigniew Hnatejko, Stefan Lis, Przemysław Starynowicz and Zdzisław Stryła Polyhedron 30 (2011) 880
Contents
Views of: a polymeric fragment in (bipyridine N-oxide)uranyl sulfate sesquihydrate (1), the [UO2(bipyO)(NO3)(OH)]2 dimer (2), and the complex cation [UO2(bipyO2)2H2O]2+ (3).
Synthesis, spectroscopic and structural properties of uranyl complexes based on bipyridine Noxide ligands
Yoshikazu Aritake, Tsubasa Takanashi, Atsuo Yamazaki and Takashiro Akitsu Polyhedron 30 (2011) 886 Polarized spectroscopy and hybrid materials of chiral Schiff base Ni(II), Cu(II), Zn(II) complexes with included or separated azo-groups
Neil F. Curtis and Jan Wikaira Polyhedron 30 (2011) 895 Nickel(II) compounds of a tri-amine monoimine macrocycle: Preparations and structures of (5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradec-4-ene)nickel(II) compounds
As polymethylmethacrylate cast films, organic/ inorganic hybrid materials of chiral Schiff base Ni(II), Cu(II), and Zn(II) complexes having azo-groups or the related chiral Schiff base Ni(II), Cu(II), and Zn(II) complexes and azobenzene were assembled for comparison of polarized UV light induced molecular arrangement caused by Weigert effect and polarized absorption electronic spectra revealed that the degree of increasing optical anisotropy of the azo-containing type is more effective that of the separated type.
Reduction of 5,7,7,12,14,14-hexamethyl-1,4,8, 11-tetraazacyclotetradeca-4,11-diene)nickel(II) with 1 molar proportion of NaBH4 produces as the major product the tri-amine–mono-imine macrocyclic cation (5,7,7,12,14,14-hexamethyl1,4,8,11-tetraazacyclotetradec-4-ene)nickel(II) which was isolated as compounds with the 1RS,8SR,11SR,12RS or 1RS,8RS,11RS,12SR configurations.
Me
Me
Me
Me Me
Me NH
N
Ni HN
N
N
Me
Me Me
2+
NaBH4
Ni HN
NH
HN
2+
Me
Me
Me
Contents
Hideshi Maki, Hiroyuki Nariai and Tohru Miyajima Polyhedron 30 (2011) 903 9
Be and 31P NMR analyses on Be2+ complexation with cyclo-tri-l-imidotriphosphate anions in aqueous solution
Be2+ ion complexation with the cyclo-tri-l-imidotriphosphate ligand, cP3O6(NH)3, in aqueous solution has been investigated by 9Be and 31P NMR techniques in order to clarify the microscopic coordination structures of the complexes. The NMR spectra indicate the formation of ML, ML2, together with M2L complexes (L = cP3O6(NH)3), whose formation constants have been determined. The formation of these complexes by coordination with the nitrogen atoms of the cyclic framework in the cP3O6(NH)3 molecule has been excluded.
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Contents lists available at ScienceDirect
Polyhedron journal homepage: www.elsevier.com/locate/poly
Contents Research Papers Raquel S. Amim, Marcelo R.L. Oliveira, Jan Janczak, Mayura M.M. Rubinger, Lígia M.M. Vieira, Leandro C. Alves and Laércio Zambolim Polyhedron 30 (2011) 683 Syntheses, characterization, crystal structure and antifungal activity of four tetraphenylphosphonium bis(N-R-sulfonyldithiocarbimato)zincate(II) salts
Hisila Santacruz, Rosa Elena Navarro, Lorena Machi, Rocío Sugich-Miranda and Motomichi Inoue Polyhedron 30 (2011) 690 Solution structures of fluorescent Zn(II) complexes with bis(naphthyl amide)–EDTA
Ramiro Díaz, Angélica Francois and Bárbara Loeb Polyhedron 30 (2011) 697 Synthesis and characterization of rhenium(I) complexes with the polypyridinic quinone functionalized electron acceptor ligand [3,2a:20 ,30 -c]-benzo[3,4]-phenazine-11,16-quinone, Nqphen
Elsevier Ltd.
Four new compounds of the general formula: (Ph4P)2[Zn(RSO2N@CS2)2] where Ph4P = tetraphenylphosphonium cation, R = 4-FC6H4 (1), 4-ClC6H4 (2), 4-BrC6H4 (3) and 4-IC6H4 (4), were characterized by X-ray diffraction, IR and NMR spectroscopy. The conformation of bis(N-R-sulfonyldithiocarbimato)zincate(II) dianion (R = 4FC6H4, 4-ClC6H4, 4-BrC6H4 and 4-IC6H4) in the isomorphic complexes 2, 3 and 4 is very similar but different from that found in the compound 1. The compounds are active against the phytopathogenic fungus Colletotrichum gloeosporioides.
Zinc(II) complexes of two isomeric EDTA-based naphthalene bichromophores show notable differences in structural, dynamic, and consequent emission-spectral properties despite that the two ligands differ only in the substitution position of the naphthyl group.
Re(I) complexes with the polypyridinic quinone substituted acceptor ligand [3,2-a:20 ,30 -c]-benzo[3,4]-phenazine-11,16-quinone (Nqphen) was synthesized. Spectroscopic and electrochemical characterization of these compounds are reported.
CO
O N
CO
N
(I)
PF6
Re N O
CO
N L
iv
Zorka Stanic´, Tijana Dimic´, Zoran Simic´, Ljiljana Jakšic´ and Stella Girousi Polyhedron 30 (2011) 702 Electrochemical characterization and analytical application of arsenopyrite mineral in nonaqueous solutions by voltammetry and potentiometry
Linda Götzke, Kerstin Gloe, Katrina A. Jolliffe, Leonard F. Lindoy, Axel Heine, Thomas Doert, Anne Jäger and Karsten Gloe Polyhedron 30 (2011) 708 Nickel(II) and zinc(II) complexes of N-substituted di(2-picolyl)amine derivatives: Synthetic and structural studies
Kinsuk Das, Tarak Nath Mandal, Somnath Roy, Atanu Jana, Saugata Konar, Cai-Ming Liu, Anil Kumar Barik and Susanta Kumar Kar Polyhedron 30 (2011) 715 Syntheses, crystal structures and magnetic properties of two dicopper(II) complexes and a zigzag 1-D Cu(II) complex of a bidentate pyridyl-pyrazole ligand
O.O.E. Onawumi, O.O.P. Faboya, O.A. Odunola, T.K. Prasad and M.V. Rajasekharan Polyhedron 30 (2011) 725 Mixed ligand tris-chelate of copper(II) with N,Ndonor ligands – Synthesis, structure and spectra of [Cu(en)(phen)2]X2Æ2phenÆ8H2O (X = Cl–, NO3–)
Contents
Cyclic voltammetry was applied for arsenopyrite mineral characterization in non-aqueous solution. The arsenopyrite mineral as a new indicator electrode for the potentiometric titrations of acids and bases in acetonitrile and propionitrile was studied. This electrode exhibited useful features with respect to its mechanical resistance, very low cost, simple preparation, great hardiness and chemical inertness to the working mediums.
The synthesis of the Ni(II) and Zn(II) nitrate complexes of di(2-picolyl)amine and selected N-substituted derivatives is described; three crystal structures have been determined. While related coordination sphere geometries were found for all three complexes, quite different lattice structures in the form of extended framework arrangements occur in each case involving both multiple hydrogen bonds and p–p stacking interactions.
Two dinuclear copper compounds [Cu2(pypz)2(N3)2(NO3)2] (1), [Cu2(pypz)2(OH)2(NO3)2] (2) and one 1-D polymeric Cu(II) complex [Cu(pypz)(dca)3]n (3)] have been synthesized and characterized. The azide bridged complex 1 is pseudo-octahedral whereas hydroxo and dicyanamide bridged complexes (2 and 3, respectively) are square pyramidal. 1, 2 are strongly ferromagnetic whereas 3 shows weak ferromagnetism.
The crystallization of [Cu(en)(phen)2]2+ is facilitated by extensive stacking and hydrogen bonding interactions. The drawing shows two uncoordinated phenanthroline molecules interacting with the copper(II) chelate in the crystals of the chloride as well as the nitrate salt. The water molecules in the hydrated crystals form networked clusters along with the anions.
Contents
Monika Wałez sa-Chorab, Artur R. Stefankiewicz, Dawid Ciesielski, Zbigniew Hnatejko, Maciej Kubicki, Julia Kłak, Maria J. Korabik and Violetta Patroniak Polyhedron 30 (2011) 730 New mononuclear manganese(II) and zinc(II) complexes with a terpyridine ligand: Structural, magnetic and spectroscopic properties
Rashmi Chourasia and O.P. Shrivastava Polyhedron 30 (2011) 738 Crystal structure modeling, electrical and microstructural characterization of manganese doped barium zirconium titanate ceramics
J.G. Małecki, B. Machura, A. S´witlicka, T. Gron´ and M. Bałanda Polyhedron 30 (2011) 746 Thiocyanate manganese(II) complexes with pyridine and its derivatives ligands [Mn(SCN)2(L)4/2] where L = py, c-pic, pyCH2OH, py–NH–py (dpa) complexes have been prepared and studied by IR and UV–Vis spectroscopy, and X-ray crystallography. Electronic structures of the complexes were calculated using DFT method, and the descriptions of frontier molecular orbitals and the relocation of the electron density of the compounds were determined.
Madhulata Shukla, Nitin Srivastava, Satyen Saha, T.R. Rao and Sailaja Sunkari Polyhedron 30 (2011) 754 Synthesis, structure, UV–Vis–IR spectra, magnetism and theoretical studies on CuII[(2-aminomethyl)pyridine](thiocyanate)2 and comparisons with an analogous CuII complex The ligand influenced formation of the title complexes has been discussed in the light of the structure, spectral (IR and UV–Vis), RT magnetic and theoretical studies (DFT and TDDFT). Complex 2, for which only a structure has been reported previously, has been thoroughly studied and compared with complex 1 with respect to
The reactions of the substituted terpyridine ligand L with manganese(II) 1 and zinc(II) 2 salts lead to the formation of new complexes of the general formula MLX2 (X = Cl) – 1a, 2a; Br) – 1b, NO3 – 1c, 2c and ClO4 – 1d). Their properties have been characterized through analytical, spectroscopic (ESI-MS, IR, UV–Vis) and magnetic measurements, and their structures have been confirmed by X-ray crystallography.
Zirconium and manganese enter crystallochemically in the framework of nano ceramic barium titanate at the Ti site of the perovskite chain of TiO6 octahedra. The Rietveld refinement converges to a satisfactory fit with appropriate bond distances and bond angles. The dielectric study of 10 mol% zirconium substituted manganese barium titanate (MnBTZ10) shows a diffuse ferro–para electric phase transition and relaxor behavior of the material. The dielectric response is dependent on the zirconium content and the particle size of the ceramic material.
The differences in acceptor properties of the used pyridine derivatives ligands were shown in the values of ligand field parameters determined from electronic spectra of the complexes. The magnetic properties revealed paramagnetic behavior with a weak ferromagnetic interaction and the van Vleck contribution for [Mn(SCN)2(py)4] (1), ideal paramagnetism for [Mn(SCN)2(c-pic)4] (2) and a weak antiferromagnetic interaction and the Landau contribution for [Mn(SCN)2(pyCH2OH)2] (3).
the structure and spectral properties. In the unit cell, the monomeric complex 1 assembles into 2-D layers through very weak non-bonded interactions between anionic S and Cu2+, while the octahedral complex 2 assembles into a 2-D layer in the unit cell through the H-bonding interactions between amino H and the anionic S and N3 atom. The TDDFT analysis of the absorption spectra indicate that absorption maxima are at a relatively high energy and are mainly assigned to p fi p* transitions (in pyridine) with a fair contribution of metal to ligand charge transfer (MLCT) and ligand to ligand charge transfer (LLCT) transitions. All the low lying transitions are categorized as mixed MLCT/LLCT. A very weak but broad band in the higher wavelength region has been detected and identified as a d–d transition band.
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Li-Hui Zhang, Ying-Ying Liu, Jian-Fang Ma, Jin Yang, Li-Guang Zhang, Jun Li and Yan-Wei Li Polyhedron 30 (2011) 764 Syntheses, structures and photoluminescence of a series of coordination frameworks based on dicarboxylate anion and bis(imidazole) ligand
Kazem Karami, Corrado Rizzoli and Farzaneh Borzooie Polyhedron 30 (2011) 778 Orthopalladation of phosphorus ylides in endo position with bidentate ligands
Johannes Due-Hansen, Kenny Ståhl, Soghomon Boghosian, Anders Riisager and Rasmus Fehrmann Polyhedron 30 (2011) 785 Structural characterization and catalytic properties of bis(1,1,3,3-tetramethylguanidinium) dichromate
Santanu Mandal, Tapan Kumar Karmakar, Anupam Ghosh, Michel Fleck and Debasis Bandyopadhyay Polyhedron 30 (2011) 790 Synthesis, crystal structure and antibacterial activity of a group of mononuclear manganese(II) Schiff base complexes
Contents
Ten coordination compounds based on a new dicarboxylate acid have been successfully synthesized by varying the metal centers and Ncontaining ligands, where the luminescent properties of compounds 2–4, 6, 7 and 9 have also been investigated.
The synthesis and characterization of orthopalladated complexes with bidentate ligands are reported. The X-ray crystal structure of complexes [Pd(phen)(BrBPPY)] (2c) and [Pd(bipy)(BrBPPY)] (3c) illustrate the ylide C-coordination orthopalladation in endo position.
The solid-state structure of bis(1,1,3,3-tetramethylguanidinium) dichromate is solved and described. Its thermal properties and decomposition around 170 C is observed with Raman spectroscopy, DSC and TGA. The activity in the catalytic removal of NOx of the new compound, supported on TiO2, is also reported.
Five mononuclear manganese(II) complexes of the general formula, [MnL(NCS)2] where the Schiff base L = N,N0 -bis[(pyridin-2-yl)ethylidene]ethane-1,2-diamine, (1); N,N0 -bis[(pyridin2-yl)benzylidene]ethane-1,2-diamine, (2); N,N0 -bis[(pyridin-2-yl)methylidene]propane-1, 2-diamine, (3); N,N0 -bis[(pyridin-2-yl)ethylidene]propane-1,2-diamine, (4) and N,N0 -bis[(pyridin-2-yl)benzylidene]propane-1,2-diamine, (5) have been synthesized, characterized and tested in vitro to assess antibacterial activities. X-ray crystallographic studies of 1, 2 and 4 establish their highly distorted octahedral geometry.
[R1 = H, R2 = CH3 (1); R1 = H, R2 = C 6H5 (2); R1 = CH3, R2 = H (3); R1 = CH3, R2 = CH3 (4) and R1 = CH3, R2 = C6H5 (5)]
Contents
Murat Aydemir, Akın Baysal, Saim Özkar and Leyla Tatar Yıldırım Polyhedron 30 (2011) 796 Ruthenium complexes of aminophosphine ligands and their use as pre-catalysts in the transfer hydrogenation of aromatic ketones: Xray crystal structure of thiophene-2-(N-diphenylthiophosphino)methylamine
Guoxiong Hua, Amy L. Fuller, Alexandra M.Z. Slawin and J. Derek Woollins Polyhedron 30 (2011) 805 Formation of new organoselenium heterocycles and ring reduction of 10-membered heterocycles into seven-membered heterocycles
Kang Mun Lee, Sungwoo Yoon, Junseong Lee, Jindong Kim, Youngkyu Do, Tae-Soo You and Youngjo Kim Polyhedron 30 (2011) 809 Novel zirconium complexes containing a bidentate phenoxybenzotriazole ligand
Fatemeh Niroomand Hosseini, Katayoon Kamali and S. Masoud Nabavizadeh Polyhedron 30 (2011) 814 Competition of methyltrioxorhenium (MTO) with osmium tetroxide (OsO4) for pyridines binding: Ligand binding assay
The synthesis and characterizations of two aminophosphines, their chalcogenides and ruthenium(II) complexes are described. These complexes are also used in the ruthenium-catalyzed transfer hydrogenation of ketones.
Seven- and 10-membered phosphorus– selenium heterocycles can be readily prepared by the selenation of aromatic diol (2,20 -diphenol or 1,10 -bi(2-naphthol)) and 10-membered rings can be reduced into the corresponding seven-membered monophosphorus species by loss of one molecule of H2Se and one molecule of Se via reaction with another molar of aromatic diol.
Novel mono- and dinuclear octahedral zirconium complexes having a bidentate phenoxybenzotriazole ligand were prepared and their solid state structures were determined by the single crystal X-ray crystallographic method. They proved to be useful catalysts for polyethylene production.
Competition of methyltrioxorhenium (MTO) with osmium tetroxide (OsO4) toward L = pyridine and its derivatives, based on the equilibrium constant for the reaction OsO4ÆL + MTO = MTOÆL + OsO4, has been measured.
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Archana Chaudhary, Veena Dhayal, Meena Nagar, Rakesh Bohra, Shaikh M. Mobin and Pradeep Mathur Polyhedron 30 (2011) 821 Chemically modified oximato complexes of titanium(IV) isopropoxide as new precursors for the sol–gel preparation of nano-sized titania: Crystal and molecular structure of [Ti{ONC10H16}4Æ2CH2Cl2]
B. Machura, A. S´witlicka, I. Nawrot, J. Mrozin´ski and R. Kruszynski Polyhedron 30 (2011) 832 Novel copper complexes based on the thiocyanate bridge – Synthesis, X-ray studies and magnetic properties Three novel compounds {[Cu(bpzm)(SCN)][Cu(bpzm)(MeOH)][Cu(SCN)4]}n (1a), {[Cu2(bpzm)2(l-SCN)-(SCN)3]}n (1b) and [Cu2(l-SCN)2(SCN)2(dpa)2] (2) have been obtained and characterized. The compound 1a belongs to a relatively scarce group of mixed-valence CII/CuI coordination polymers with interesting polymeric
Lucian-Cristian Pop, Desmond Mac-Leod Carey, Alvaro Muñoz-Castro, Luminita Silaghi-Dumitrescu, Annie Castel and Ramiro Arratia-Pérez Polyhedron 30 (2011) 841 Relativistic calculations of aminotroponiminate complexes containing group 15 (P, As, Sb, Bi) elements
Eduardo Schott, Ximena Zárate and Ramiro Arratia-Pérez Polyhedron 30 (2011) 846 Relativistic scalar and spin–orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re2(CO)8(l-BiPh)2] and [Re2(CO)8(l-BiPh2)2] clusters
Contents
Chemically modified oximato complexes, [Ti{OPri}4)n{L}n], have been prepared and characterized. Crystal structure of [Ti{ONC10H16}4Æ2CH2Cl2] suggests that the oximato ligand binds the metal in a dihapto g2-(N, O) manner. Sol–gel transformations yields nano-sized anatase titania, characterized by XRD, IR, Raman, SEM, EDX and absorption spectra.
architecture. It creates infinite two-dimensional structure consisting of layers extending along crystallographic plane (0 0 1). Structure 1b consists two crystallographically independent chains, whereas the compound 2 consists of dinuclear [Cu2(dpa)2(l-SCN)2(SCN)2] units. Variable-temperature magnetic susceptibility measurements show very weak antiferromagnetic interactions between the paramagnetic centres Cu(II) centers inside the dimeric units has been confirmed for structure 2.
The relativistic electronic structure calculations of N,N0 -chelated pnictogenium cations containing aminotroponiminate units, (E = P(1), As(2), Sb(3), Bi(4)), have been investigated. The role of replacement of the pnictogen atom shows a lack of systems 2–4 to act as donor ligands for the metal complexation, compared with 1, due to the positive charge over the pnictogen atoms. Also when going down into the 15 group, the aromaticity at the C5 ring is affected by the change of the pnictogen atom, while the aromaticity on the C7 ring is not affected, as suggested by the analysis of the ELF, NICS and geometrical parameters.
Relativistic DFT calculations of the electronic structure, NICS indexes and ELF function of the [Re2(CO)8(l-BiPh)2] and [Re2(CO)8(l-BiPh2)2] clusters show that the [Re2(CO)8(l-BiPh)2] cluster is an aromatic cluster, however in the [Re2(CO)8(l-BiPh2)2] cluster the aromaticity is switched off.
Contents
Gelson Manzoni de Oliveira, Aline Machado, Geraldo Wachholz Gomes, Jorge H.S.K. Monteiro, Marian R. Davolos, Ulrich Abram and Alexander Jagst Polyhedron 30 (2011) 851 Integrated X-ray crystallography, optical and computational methods in studies of structure and luminescence of new synthesized complexes of lanthanides with ligands derived from 2,6-diformylpyridine
Franklin Ferraro and Ramiro Arratia-Pérez Polyhedron 30 (2011) 860 Spin–orbit effects on the optical and magnetic properties of cerium (III) hexahalides We studied the [CeX6]3), X = Cl, Br, I octahedral complexes. The DFT geometry optimizations and the molecular properties calculations were performed using the PBE functional and TZ2P basis set through the use of the two-component ZORA Hamiltonian to include the scalar and spin–orbit relativistic effects. The optimized structures were used in the four-component
B. Machura, J.G. Małecki, A. S´witlicka, I. Nawrot and R. Kruszynski Polyhedron 30 (2011) 864 Copper(II) complexes of bis(pyrazol-1-yl)methane – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations
Paweł Subik, Agata Białon´ska and Stanisław Wołowiec Polyhedron 30 (2011) 873 Tricyclic ligands on cyclam core and X-ray crystallographic structure of hexachloro(1,11:4, 8-bis(pyridine-2,6-diyl-bis(2-(N-(2-formidoylethylene)carbamoyl)ethylene))-1,8-diazonia-4,11-diazacyclotetradecane) – dimanganese(II) dimethanol dihydrate solvate
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The new chelate complexes [Eu(dfpbpsc–H+)2](1), [Dy(fbhmp)2][Dy(dfpbbh–2H+)2]NO3 Æ2EtOHÆ2H2O and [Er2(dfpbbh–2H+)2(l-NO3)(H2O)2(OH)]ÆH2O were structurally characterized through monocrystal X-ray diffractometry. Detailed studies on the luminescent properties of complex 1, as well as ground state structure determinations and triplet energy level/HOMO– LUMO calculations were carried out through optical, synthetic and computational methods. [dfpbbh] = 2,6-diformylpyridine-bis(benzoylhydrazone); [dfpbpsc] = 2,6-diformylpyridinebis(4-phenylsemicarbazone); [fbhmp] = 2-formylbenzoylhydrazone-6-methoxide-pyridine.
SCF DSW code to calculate the molecular orbital energies and the paramagnetic resonance (giso and Ahfi) parameters. These results are in agreement with cerium chlorine-elpasolite (Cs2NaCeCl6) experimental studies. Experimentally, the ground state span the c7u symmetry in octahedral geometry, and the excited states give rise to four ‘‘4f–4f’’ type transitions and three ‘‘4f–5d’’ type transitions. The correct descriptions of such transitions are only possible by calculations which include spin–orbit coupling effects, such as, the four-component Dirac equation or its two-component ZORA approximation.
Two novel copper(II) complexes incorporating bis(pyrazol-1-yl)methane ligand (bpzm) have been synthesized. The compounds [CuCl(bpzm)2(H2O)]ClÆH2O (1) and [Cu(N3)2(bpzm)]n (2) have been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The first one is a mononuclear complex, whereas compound 2 creates one-dimensional zigzag chain structure extending along the crystallographic direction [0 0 1]. The experimental studies on the compounds 1 and 2 have been accompanied computationally by the density functional theory (DFT) calculations.
Cyclam was tetrafunctionalized by addition of four equivalents of methyl acrylate followed by condensation with four equivalents of ethylenediamine to give the derivative 3. This compound was further condensed with 2,6pyridinedicarbaldehyde and 2,6-phthaldialdehyde resulting in formation of three kinds of tricyclic products. Three of them were characterized crystallographically as well as dimanganese(II) complex of one of the isomeric tricycle.
N
N
N
HN
NH
O
O X
N
N
N
N
X 2
X
N
N
N
3
X 2: X = -CH2-CH2-CO-OCH3
1: X = H
N
3: X = -CH2-CH2-CO-NH-CH2-CH2-NH2
O
O NH
N
HN
N
N
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Zbigniew Hnatejko, Stefan Lis, Przemysław Starynowicz and Zdzisław Stryła Polyhedron 30 (2011) 880
Contents
Views of: a polymeric fragment in (bipyridine N-oxide)uranyl sulfate sesquihydrate (1), the [UO2(bipyO)(NO3)(OH)]2 dimer (2), and the complex cation [UO2(bipyO2)2H2O]2+ (3).
Synthesis, spectroscopic and structural properties of uranyl complexes based on bipyridine Noxide ligands
Yoshikazu Aritake, Tsubasa Takanashi, Atsuo Yamazaki and Takashiro Akitsu Polyhedron 30 (2011) 886 Polarized spectroscopy and hybrid materials of chiral Schiff base Ni(II), Cu(II), Zn(II) complexes with included or separated azo-groups
Neil F. Curtis and Jan Wikaira Polyhedron 30 (2011) 895 Nickel(II) compounds of a tri-amine monoimine macrocycle: Preparations and structures of (5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradec-4-ene)nickel(II) compounds
As polymethylmethacrylate cast films, organic/ inorganic hybrid materials of
Reduction of 5,7,7,12,14,14-hexamethyl-1,4,8, 11-tetraazacyclotetradeca-4,11-diene)nickel(II) with 1 molar proportion of NaBH4 produces as the major product the tri-amine–mono-imine macrocyclic cation (5,7,7,12,14,14-hexamethyl1,4,8,11-tetraazacyclotetradec-4-ene)nickel(II) which was isolated as compounds with the 1RS,8SR,11SR,12RS or 1RS,8RS,11RS,12SR configurations.
Me
Me
Me
Me Me
Me NH
N
Ni HN
N
N
Me
Me Me
2+
NaBH4
Ni HN
NH
HN
2+
Me
Me
Me
Contents
Hideshi Maki, Hiroyuki Nariai and Tohru Miyajima Polyhedron 30 (2011) 903 9
Be and 31P NMR analyses on Be2+ complexation with cyclo-tri-l-imidotriphosphate anions in aqueous solution
Be2+ ion complexation with the cyclo-tri-l-imidotriphosphate ligand, cP3O6(NH)3, in aqueous solution has been investigated by 9Be and 31P NMR techniques in order to clarify the microscopic coordination structures of the complexes. The NMR spectra indicate the formation of ML, ML2, together with M2L complexes (L = cP3O6(NH)3), whose formation constants have been determined. The formation of these complexes by coordination with the nitrogen atoms of the cyclic framework in the cP3O6(NH)3 molecule has been excluded.
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