Synthesis and structural studies of bis(1,10-phenanthrolinethiocyanatemercury) tetracarbonyliron

The bis(1,10-phenanthrolinethiocyanatemercury)tetracarbonyliron was prepared from bis(thiocyanatemercury)tetracarbonyliron and 1,10-phenanthroline and crystallized from hot acetone solution as [Fe(CO)4(HgSCN)2(phen)2]·C3H6O, which was subjected to a full IR and X-ray crystallographic characterization. The iron atom is octahedrally coordinated by four carbonyl groups and two mercury atoms in cis positions. The coordination geometry of the mercury atoms is a distorted square-based pyramid since each one is coordinated to one iron, one sulphur, one mercury and two nitrogen atoms. The FeHg distances are 2.549(3) and 2.564(3) Å, and the HgFeHg angle is 78.01(9)°. © 1992.

Coupled Bose-Einstein condensate: Collapse for attractive interaction

The collapse of trapped Boson-Einstein condensate (BEC) of atoms in states 1 and 2 was studied. When the interaction among the atoms in state i was attractive the component i of the condensate experienced collapse. When the interaction between an atom in state 1 and state 2 was attractive both components experienced collapse. The time-dependant Gross-Pitaevski (GP) equation was used to study the time evolution of the collapse. There was an alternate growth and decay in the number of particles experiencing collapse.

Dynamics of a collapsing and exploding Bose-Einstein condensed vortex state

The dynamics of small repulsive Bose-Einstein condensed vortex states of 85Rb atoms in a cylindrical traps with low angular momentum was studied. The time-dependent mean-field Gross-Pitaevskii equation was used for the study. The condensates collapsed and atoms ejected via explosion and a remnant condensate with a smaller number of atoms emerges that survived for a long time.

Synthesis, characterization, and biological activity of a new palladium(II) complex with deoxyalliin

Synthesis, characterization, and biological activity of a new water-soluble Pd(II)-deoxyalliin (S-allyl-L-cysteine) complex are described in this article. Elemental and thermal analysis for the complex are consistent with the formula [Pd(C6H10NO2S)2]. 13C NMR, 1H NMR, and IR spectroscopy show coordination of the ligand to Pd(II) through S and N atoms in a square planar geometry. Final residue of the thermal treatment was identified as a mixture of PdO and metallic Pd. Antiproliferative assays using aqueous solutions of the complex against HeLa and TM5 tumor cells showed a pronounced activity of the complex even at low concentrations. After incubation for 24 h, the complex induced cytotoxic effect over HeLa cells when used at concentrations higher than 0.40 mmol/L. At lower concentrations, the complex was nontoxic, indicating its action is probably due to cell cycle arrest, rather than cell death. In agreement with these results, the flow cytometric analysis indicated that after incubation for 24 h at low concentrations of the complex cells are arrested in G0/G1. © 2005 NRC Canada.

Anelastic characterization and superconducting properties of RuSr2GdCu2O8+δ

Since the discovery of the high Tc superconductors, many researches have been carried out on the different properties of these materials, especially on the transition temperature into the superconducting state. The rutheno-cuprates belong to a new class of composites, which were synthesized for the first time by Bauernfeind in 1995. Bernhard and collaborators discovered, in 1999, the coexistence of the ferromagnetism and the superconductivity in this phase, which is known as antagonistic phenomenon in the electromagnetism due to spin-charge interactions established in these states. However, the physical nature of the superconducting and magnetic states is still very obscure. The non-stoichiometric (interstitial) oxygen is considered as a possible cause for the non-uniformity of the sample properties. In this paper, results of mechanical spectroscopy in Ru-1212 samples are presented showing complex anelastic spectra, which were attributed to the mobility of the interstitial oxygen atoms in the Ru-1212 lattice.

Thermal stability of ionene polymers

Two different cationic polymers of the same chemical type and with very similar chemical structures were reacted with a natural bentonite over a wide range of polymer/clay ratios. This study involved the synthesis of cationic aliphatic ammonium polyionenes, specifically 3,6-ionene and 3,6-dodecylionene. Ionenes are ion-containing polymers that contain quaternary nitrogen atoms in the main macromolecular chain as opposed to a pendant chain. The CHN content, basal spacing, and elemental composition of each of the polymer-clay complexes were analyzed by X-ray diffraction, X-ray fluorescence, and thermogravimetry. All the polycations reacted to form interlayer complexes with clay, which displaced more Na+ and little Ca2+. Sodium and calcium were both present as interlayer cations in the clay and its complexes. The TG/DTG curves show that both polymers underwent thermal degradation in more than one stage. Specifically, 3,6-ionene was found to undergo two stages of decomposition and 3,6-dodecylionene undergo three stages. The behavior of the TG/DTG curves and the activation energy values suggest that 3,6-dodecylionene (E = 174,85 kJ mol-1) complexes have greater thermal stability than 3,6-ionene (E = 115,52 kJ mol-1) complexes. The mechanism of degradation suggests a direct interaction with the dodecyl chain containing 12 carbons, which are present in 3,6-dodecylionene but not in 3,6-ionene. © 2012 Akadémiai Kiadó, Budapest, Hungary.

Local electronic structure, optical bandgap and photoluminescence (PL) properties of Ba(Zr0.75Ti0.25)O3 powders

Ba(Zr0.75Ti0.25)O3 (BZT-75/25) powders were synthesized by the polymeric precursor method. Samples were structurally characterized by X-ray diffraction (XRD), Rietveld refinement, X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) techniques. Their electronic structures were evaluated by first-principle quantum mechanical calculations based on density functional theory at the B3LYP level. Their optical properties were investigated by ultraviolet-visible (UV-Vis) spectroscopy and photoluminescence (PL) measurements at room temperature. XRD patterns and Rietveld refinement data indicate that the samples have a cubic structure. XANES spectra confirm the presence of pyramidal [TiO5] clusters and octahedral [TiO6] clusters in the disordered BZT-75/25 powders. EXAFS spectra indicate distortion of Ti-O and Ti-O-Ti bonds the first and second coordination shells, respectively. UV-Vis absorption spectra confirm the presence of different optical bandgap values and the band structure indicates an indirect bandgap for this material. The density of states demonstrates that intermediate energy levels occur between the valence band (VB) and the conduction band (CB). These electronic levels are due to the predominance of 4d orbitals of Zr atoms in relation to 3d orbitals of Ti atoms in the CB, while the VB is dominated by 2p orbitals related to O atoms. There was good correlation between the experimental and theoretical optical bandgap values. When excited at 482 nm at room temperature, BZT-75/25 powder treated at 500 C for 2 h exhibited broad and intense PL emission with a maximum at 578 nm in the yellow region. © 2013 Elsevier Ltd. All rights reserved.

Dielectric and structural characterization of Pb1-xAxZr0.40Ti0.60O3 (A = Sr, Ca) ferroelectric ceramics

This paper reports the influence of Sr- and Ca-substitution on the structural and ferroelectric properties of Pb1-xSrxZr0.40Ti0.60O3 (PSZT) and Pb1-xCaxZr0.40Ti0.60O3 (PCZT) ceramic systems. The dielectric measurements show that these substitutions cause a diffuse behavior in the dielectric permittivity curves for all samples. According to the X-ray absorption near-edge structure (XANES) spectra collected at Ti K- and LIII-edge, when Pb was replaced by Sr or Ca, a decrease in the local distortion around Ti atoms in the TiO6 octahedron could be observed. The O K-edge XANES spectra also revealed that the hybridization between O 2p and Pb 6sp states decreased as the amount of Sr or Ca atoms increased. Based on these results, it was possible to ascertain that the ferroelectric behavior in PSZT and PCZT samples bears a close correlation to the hybridization weakening between O 2p and Pb 6 sp states. © 2013 by American Scientific Publishers.

Tunelamento quântico molecular: efeito de acoplamentos no malonaldeído

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo do comportamento eletroquímico e da resistência a corrosão de eletrodepósitos de ligas ZnFe e ZnFeCo para proteção de aço

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Complexos triazólicos de Pd(II): síntese, caracterização e atividade biológica

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Cálculos de estrutura eletrônica de materiais mediante combinação linear de orbitais atômicos

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Exotic Bose-Einstein condensates: binary mixtures and dipolar gases

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities

The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D^∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV.

Theoretical and experimental spectroscopic studies of the first highly luminescent binuclear hydrocinnamate of Eu(III), Tb(III) and Gd(III) with bidentate 2,2 '-bipyridine ligand

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)