Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study

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

Synthesis, characterization, and thermal study of solid-state alkaline earth metal mandelates, except beryllium and radium

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

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation

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

Toward an Understanding of the Growth of Ag Filaments on alpha-Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Metodologia computacional baseada em DFT, para compreensão de processos eletródicos em fases intermetálicas ordenadas

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Preparation, thermal characterization, and DFT study of the bacterial cellulose

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

Synthesis and thermal behavior study of complexes of the type [Pd(mu-X)(4-eb-p-phen)](2) (X = Cl, Br, I, N-3, NCO, SCN) and 4-eb-p-phen [bis(4-ethylbenzyl)p-phenylenediimine]

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Freezing Distortions and Photoluminescence Property in PbMoO4 Micro Octahedrons: An Experimental and Theoretical Study

In this paper, we report a detailed structural and electronic characterization of PbMoO4 crystals by using a conventional hydrothermal (CH) method. The samples were characterized by X-ray diffraction (XRD), Fourier transform Raman (FT-Raman), field-emission gun scanning electron microscopy (FEG-SEM) and photoluminescence (PL) measurements. In addition, first-principles quantum mechanical calculations based on the density functional theory were employed in order to understand the band structure and density of states for the PbMoO4. Analysis of both theoretical and experimental results allows to rationalize the role of order-disorder effects in the observed green PL emissions in these ordered powders.

Asymmetric and Symmetric Triazenido Cyclopalladated Complexes: Synthesis, Structural Analysis and DFT Calculations

The reaction of [Pd{dmba}(l-N3)]2 (dmba = N,N-dimethylbenzylamine) with 1-(2-fluorophenyl)-3-(4- nitrophenyl)triazenido (L1 ) or 1,3-bis(4-nitrophenyl)triazenido (L2 ) anions, in methanol, and subsequent treatment with pyridine (py) allows the preparation of the corresponding cyclopalladated compounds [Pd(dmba)(L1 )(py)] (1) and [Pd(dmba)(L2 )(py)]py (2). The acentric mononuclear entities of (1) and (2) are connected by weak intermolecular non-classical CAHC hydrogen bonds, which results in 2-D arrangements by translation, along the [1 0 0] and [0 01] crystallographic directions, respectively.

Lifespan and reproductive dynamics of the commercially important sea bob shrimp Xiphopenaeus kroyeri (Penaeoidea): synthesis of a 5-year study

Population parameters of the shrimp Xiphopenaeus kroyeri (Heller, 1862) (sex ratio, length-frequency distributions (carapace length, CL), growth, lifespan, size of sexual maturity, spawning and recruitment) were analyzed in a long-term study from January 1998 through June 2003. The data on these parameters were collected and analyzed to test the hypothesis that the main period of juvenile recruitment in the bay coincides with the period of fishery closures currently designated by the Brazilian Institute of Environment and Renewable Natural Resources. Monthly collections were conducted along the southeastern Brazilian coast, using a shrimp fishing boat with “double-rig” nets sampling at stations up to 40 m depth. Sex ratios were female-biased only in zones with high reproductive activity such as in stations deeper than 15 m (χ2 test, p<0.05). The mean size of males and females was 15.3 ± 3.1 mm CL and 16.2 ± 4.7 mm CL, respectively, with size at sexual maturity estimates (CL50) of 14.8 mm for males and 15.5 mm for females. Mean growth curves provided estimates of CL∞ = 29.31 mm, k = 0.009/day, t0=−0.25 and CL∞ = 35.33 mm, k = 0.006/day, t0=−0.23 for males and females, respectively, and average lifespans of 1.35 for males and 2.12 years for females. Recruitment and abundances of reproductive females were highly correlated with the environmental factors such as higher water temperature and finer-grained bottom sediment (canonical correlation, r=0.63, p<0.001). The reproductive peaks in February-April 1998, March-May 1999 and February-May 2002 were followed by recruitment peaks in May-July 1998, July-September 1999 and April-June 2002, respectively. Thus, the proposed period of fisheries closure (March to May) does not coincide with the main recruitment periods observed for X. kroyeri.

Lifespan and reproductive dynamics of the commercially important sea bob shrimp xiphopenaeus kroyeri (penaeoidea): synthesis of a 5-year study

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

Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Investigação das propriedades ópticas de ZnO e ZnO:Al

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Novel europium and gadolinium complexes with methaneseleninate as ligand: Synthesis, characterization and spectroscopic study

The methaneseleninate and 1,10-phenanthroline were used as ligands in the synthesis of new lanthanide complexes. The photostability, emission quantum yield (q) and quantum efficiency (eta) of the D-5(0) emitting level of the Eu3+ ion were determined. An energy level diagram was used to establish the most relevant channels involved in the ligand-to-metal intramolecular energy transfer process. The nephelauxetic effect was investigated to assess the covalency of the ligand-metal chemical bond. The values of the experimental 4f-4f intensity parameters, suggest that this ion is in a chemical environment less polarisable than in the case of complexes with beta-diketonates as ligands. (C) 2011 Elsevier B.V. All rights reserved.