Search results for "010402 general chemistry"
showing 10 items of 6896 documents
Ternary transition metals sulfides in hydrotreating catalysis.
2007
International audience; Pure microcrystalline barium molybdate BaMoO4 and barium tungstate BaWO4 materials were prepared by molten flux reaction using alkali metal nitrates as reaction media. The obtained crystals have rhombic shape and expose mostly (111) crystallographic planes. Their mean size depends on the flux temperature and the nature of the alkali metal cation. Monomeric molybdate and tungstate used as precursors yield target products already at 673 K whereas if polymerized ammonium oxosalts were used, then higher temperatures were necessary to obtain barium salts. The optimal temperature for the preparation of pure crystals with well defined shape was found to be near 773 K. UV–vi…
Structure, morphology and photoluminescence emissions of ZnMoO4: RE 3+=Tb3+ - Tm3+ - X Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles obtained by the…
2018
Made available in DSpace on 2018-12-11T17:36:34Z (GMT). No. of bitstreams: 0 Previous issue date: 2018-06-25 Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Ministerio de Economía y Competitividad ZnMoO4 and ZnMoO4: RE3+ = 1% Tb3+, 1% Tm3+, x Eu3+ (x = 1, 1.5, 2, 2.5 and 3 mol%) particles were prepared by a sonochemical method. The influence of the dopant content on photoluminescent behavior was investigated. The X-ray diffraction results confirmed the formation of the α-ZnMoO4 phase with a triclinic crystalline structure. The influence of th…
Aggregation of [Ln(12)(III)] clusters by the dianion of 3-formylsalicylic acid. Synthesis, crystal structures, magnetic and luminescence properties
2019
Three isostrucutral dodecanuclear clusters with the general formula [Ln(12)(fsa)(12)(mu f(3)-OH)(12)(DMF)(12)]center dot nDMF (fsa(2-) is the dianion of 3-formylsalicylic acid; Ln = Eu 1, Gd 2, Dy 3) have been obtained from the reaction of fromylsalicyclic acid (H(2)fsa), tetrabutylammonium hydroxide and Ln(NO3)(3)center dot 6H(2)O in methanol/DMF. Their structure consists of four vertex-sharing heterocubanes. Each heterocubane unit is assembled from four Ln(III) ions, three mu(3)-OH groups and one mu(3)-oxygen atom arising from the fsa(2-) carboxylato group. The photophysical properties of the europium derivative investigated at both 300 and 80 K sustain a relative intense emission obtaine…
Color Sensitive Response of Graphene/Graphene Quantum Dot Phototransistors
2019
We present the fabrication and characterization of all-carbon phototransistors made of graphene three terminal devices, coated with atomically precise graphene quantum dots (GQD). Chemically synthesized GQDs are the light absorbing materials, while the underlying chemical vapor deposition (CVD)-grown graphene layer acts as the charge transporting channel. We investigated three types of GQDs with different sizes and edge structures, having distinct and characteristic optical absorption in the UV–vis range. The photoresponsivity exceeds 106 A/W for vanishingly small incident power (<10–12 W), comparing well with state of the art sensitized graphene photodetectors. More importantly, the photor…
Spin filtering by proximity effects at hybridized interfaces in spin-valves with 2D graphene barriers
2020
We report on spin transport in state-of-the-art epitaxial monolayer graphene based 2D-magnetic tunnel junctions (2D-MTJs). In our measurements, supported by ab-initio calculations, the strength of interaction between ferromagnetic electrodes and graphene monolayers is shown to fundamentally control the resulting spin signal. In particular, by switching the graphene/ferromagnet interaction, spin transport reveals magneto-resistance signal MR > 80% in junctions with low resistance × area products. Descriptions based only on a simple K-point filtering picture (i.e. MR increase with the number of layers) are not sufficient to predict the behavior of our devices. We emphasize that hybridization …
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
“Sweet” ionic liquid gels: materials for sweetening of fuels
2018
The search for new materials to be used in desulfurisation (sweetening) of fuels is one of the main topics of current research. In this paper, we explored the possibility of using supramolecular gels obtained from the gelation of ionic liquid binary mixtures. Indeed, some ionic liquids are generally known as efficient extraction phases for desulfurisation of fuels. In rare cases, one of their main drawbacks is their partial solubility in the fuel, leading to contamination. Then, their immobilisation due to the formation of a gelatinous network may be a challenge. Ionic liquid gels were obtained by mixing certain [NTf2]−-based ionic liquids (solvents) with the ones of gluconate-based ionic l…
Carbonyl-functionalized quaterthiophenes: a study of the vibrational Raman and electronic absorption/emission properties guided by theoretical calcul…
2011
This work investigates the evolution of the molecular, vibrational, and optical properties within a family of carbonyl-functionalized quaterthiophenes: 5,5'''-diheptanoyl-2,2':5',2'':5'',2'''-quaterthiophene (1), 5,5'''-diperfluorohexylcarbonyl-2,2':5',2'':5'',2'''-quaterthiophene (2), and 2,7-[bis(5-perfluorohexylcarbonylthien-2-yl)]-4H-cyclopenta[2,1-b:3,4-b']-dithiophene-4-one (3). The analysis is performed by Raman and UV/Vis absorption/excitation/fluorescence spectroscopy in combination with density functional calculations. Theoretical calculations show that substitution with carbonyl groups and perfluorohexyl chains induces progressive quinoidization of the π-conjugated backbone in co…
On the ‘expanded local mode’ approach applied to the methane molecule: isotopic substitution CH2D2←CH4
2011
On the basis of a compilation of the ‘expanded local mode’ model and the general isotopic substitution theory, sets of simple analytical relations between different spectroscopic parameters (harmonic frequencies, ωλ, anharmonic coefficients, x λμ, ro-vibrational coefficients, , different kinds of Fermi- and Coriolis-type interaction parameters) of the CH2D2 molecule are derived. All of them are expressed as simple functions of a few initial spectroscopic parameters of the mother, CH4, molecule. Test calculations with the derived isotopic relations show that, in spite of a total absence of initial information about the CH2D2 species, the numerical results of the calculations have a very good…
Structural, electronic and energetic effects in heterocyclic fluorene derivatives fused with a fulvene unit
2019
Abstract A set of 36 heterocyclic (B, N and O) fluorene (C) derivatives fused in nine ways with fulvene ring have been analyzed by means of different local aromaticity criteria. Molecular geometry of analyzed compounds were optimized at B3LYP/6-311++G(2d,2p) level of theory. The evaluation of the local aromaticity has been carried out through the use of the geometry-based harmonic oscillator model of aromaticity (HOMA) and the magnetism-based zz‐component of the nucleus independent chemical shifts calculated 1 A above the ring center (NICS1zz) indices as well as one aromaticity index derived from the Quantum Theory Atoms in Molecules (QTAIM), i.e. the para-delocalization index (PDI). Additi…