Vibrational spectroscopy of the seselin crystal

Seselin, C14H12O3, is a coumarin which crystallizes in a monoclinic structure P2(1)/b(C-2h(5)) with four molecules per unit cell. In a Fourier-transform Raman spectroscopic study performed at room temperature, several normal modes were observed. Vibrational wavenumber and wave vector calculations using density functional theory were compared with experiment, which allowed the assignment of a number of normal modes of the crystal. Temperature-dependent Raman spectra were recorded between 10 and 300 K. No anomalies were observed in the phonon spectra, indicating that the monoclinic structure remains stable. Copyright (c) 2007 John Wiley & Sons, Ltd.

Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion

Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.

Comparative analysis of drilling frequencies in recent brachiopod-mollusk associations from the Southern Brazilian Shelf

Over 14,000 specimens-5,204 brachiopods, 9,137 bivalves, and 178 gastropods-acquired from 30 collecting stations (0 to 45 m depth) in the Ubatuba and Picinguaba bays, southern Brazil, were compared for drilling frequencies. Beveled (countersunk) circular-to-subcircular borings (Oichnus-like drill holes) were found in diverse bivalves but also in the rhynchonelliform brachiopod Bouchardia rosea-a small, semi-infaunal to epifaunal, free-lying species that dominates the brachiopod fauna of the southern Brazilian shelf. Drill holes in bivalve mollusks and brachiopods are comparable in their morphology, average diameter, and diameter range, indicating attacks by a single type of drilling organism. Drill holes in brachiopods were rare (0.4%) and found only at five sampling sites. Drillings in bivalves were over 10 times as frequent as in brachiopods, but the average drilling frequency was still low (5.6%) compared to typical boring frequencies of Cenozoic mollusks. Some common bivalve species, however, were drilled at frequencies up to 50 times higher than those observed for shells of B. rosea from the same samples. Due to scarcity of drilled brachiopods, it is not possible to evaluate if the driller displayed a nonrandom (stereotyped) site, size, or valve preference. Drilled brachiopods may record (1) naticid or muricid predation, (2) predation by other drillers, (3) parasitic drillings, and (4) mistaken or opportunistic attacks. Low drilling frequency in brachiopods is consistent with recent reports on ancient and modern examples. The scarcity of drilling in brachiopods, coupled with much higher drilling frequencies observed in sympatric bivalves, suggests that drilling in brachiopods may have been due to facultative or erroneous attacks. The drilling frequencies observed here for the brachiopod-bivalve assemblages are remarkably similar to those reported for Permian brachiopod-bivalves associations. This report adds to the growing evidence for an intriguing macroecological stasis: multiple meta-analytical surveys of present-day and fossil rhynchonelliform brachiopods conducted in recent years also point to persistent scarcity and low intensity of biotic interactions between brachiopods and drilling organisms throughout their evolutionary history.

Frequencies of ABO, MNSs, and Duffy phenotypes among blood donors and malaria patients from four Brazilian Amazon areas

We compared the serological phenotypic frequencies of ABO, MNSs, and Duffy in 417 blood donors and 309 malaria patients from four Brazilian Amazon areas. Our results suggest no correlation between ABO phenotype and malaria infection in all areas studied. We observed significant correlation between the S + s +, S + s-, and S - s + phenotypes and malaria infection in three areas. Some of the Duffy phenotypes showed significant correlation between donors and malaria patients in different areas. These data are an additional contribution to the establishment of differential host susceptibility to malaria.

HISTOCHEMICAL RESPONSES of RATS EXERCISED IN TWO WEEKLY FREQUENCIES and INGESTING STANDARD OR HYPERCALORIC DIET

This study investigated if overfed rats present morphological and histochemical muscle adaptation similar to normally fed, both submitted to two different weekly frequencies of training. Thirty male Wistar rats were fed either with standard chow (SCO) or with hypercaloric diet (HCO). They were subdivided into six subgroups: sedentary (SCO and HCO), trained twice/week (SC2 and HC2) and trained five times/week (SC5 and HC5). The trained groups swam 60 min/day, during 10 weeks. Twenty four hours after the last training, samples of Gastrocnemius were excised and stained with HE, NADH-TR and m-ATPase, and the capillary density was calculated. Total heart mass (HM) and the mass of atrium (AM), left (LV) and right (RV) ventricles were excised and weighted. The comparisons were made by ANOVA and by Covariance analysis, adjusting the variables by body weight. The results showed that the HCO achieved higher BM, however, absolute HM did not differ post training. Irrespective of the diet, rats that were trained twice a week presented significantly greater increase in the AM. In general, the SC5 and HC5 groups showed higher HM, LV, RV, proportion of oxidative fibres and capillary density, compared to the sedentary and twice week trained groups. A higher proportion of injuries (splitting) was noted in the HC2 and HC5 compared to SC2 and SC5. These results indicate that the frequency of training influenced the skeletal and heart adaptation and larger changes were observed in the 5x/week group, which ingested the standard diet. The 5x/week training groups also presented large amount of muscle fibres damage.

Structural deformation monitored by vibrational properties and orbital modeling in (Pb,Sm)TiO3 systems

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

DFT Study with Inclusion of the Grimme Potential on Anatase TiO2: Structure, Electronic, and Vibrational Analyses

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

Optimal laser control of molecular photoassociation along with vibrational stabilization

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Metal carbonyls with zinciron bond: synthesis and vibrational spectra

The compounds of the type LZnFe(CO)4 (L = dien, trien, tn, s-diMeen, Meen) not yet reported and (NH3)3ZnFe(CO)4, already known, were prepared and studied by IR and Raman spectroscopy. The data obtained suggest that LZnFe(CO)4, for L = (NH3)3, dien and trien are monomers with a bipyramidal trigonal configuration around the iron atom, while for L = tn, s-diMeen and Meen the complexes are probably polymers having a center of symmetry with iron atoms octahedrally co-ordinated. © 1979.

Structural studies in lead germanate glasses: EXAFS and vibrational spectroscopy

The Raman, IR absorption and EXAFS spectra at the Ge K-edge and Pb LIII-edge of eight lead germanate glasses, with general formula xPbO(1-x)GeO2 with x = 0.20, 0.25, 0.33, 0.40, 0.50, 0.53, 0.56 and 0.60, have been measured. The occurrence of [GeO6] units besides [GeO4] could not be deduced unambiguously from the data. The vibrational and EXAFS data agree with a progressive depolymerization of the network. Starting from all Ge atoms linked to four bridging oxygens in GeO2 (x = 0), the number of tetrahedral units with one or two non-bridging oxygens increases with x. At low content, Pb2+ ions act as modifiers in the germanate structure, but to a lesser extent than an equivalent number of alkaline ions. © 1993.

Vibrational-rotational structure of supersingular plus Coulomb potential A/r4 - Z/r*

The vibrational-rotational states of the supersingular plus Coulomb potential A/r4 - Z/r are variationally constructed using a nonorthogonal basis of atomic hydrogenic eigenfunctions modulated by an exponential factor exp(- α/r), ensuring the correct behavior in the vicinity of the supersingularity. The construction is carried out in two successive stages. The first stage is restricted to trial functions without radial nodes, leading to a variational optimization of the parameters of the basis for each value of the angular momentum. The second stage uses the complete basis to construct linear trial functions and to formulate the variational problem in terms of secular equations, yielding the successive vibrational and rotational states. Numerical results for the corresponding energy levels are presented for different combinations of the intensity parameters of the potential. © 2001 Plenum Publishing Corporation.

Determination of resonant frequencies of triangular and rectangular microstrip antennas, using artificial neural networks

This paper presents models that can be used in the design of microstrip antennas for mobile communications. The antennas can be triangular or rectangular. The presented models are compared with deterministic and empirical models based on artificial neural networks (ANN) presented in the literature. The models are based on Perceptron Multilayer (PML) and Radial Basis Function (RBF) ANN. RBF based models presented the best results. Also, the models can be embedded in CAD systems, in order to design microstrip antennas for mobile communications.

New contributions to the determination of resonance frequencies of rectangular microstrip antennas by neural networks

This paper uses artificial neural networks (ANN) to compute the resonance frequencies of rectangular microstrip antennas (MSA), used in mobile communications. Perceptron Multi-layers (PML) networks were used, with the Quasi-Newton method proposed by Broyden, Fletcher, Goldfarb and Shanno (BFGS). Due to the nature of the problem, two hundred and fifty networks were trained, and the resonance frequency for each test antenna was calculated by statistical methods. The estimate resonance frequencies for six test antennas were compared with others results obtained by deterministic and ANN based empirical models from the literature, and presented a better agreement with the experimental values.

Study of polypropylene surface modification by air dielectric barrier discharge operated at two different frequencies

In this work, air dielectric barrier discharge (DBD) operating at the line frequency (60 Hz) or at frequency of 17 kHz was used to improve the wetting properties of polypropylene (PP). The changes in the surface hydrophilicity were investigated by contact angle measurements. The plasma-induced chemical modifications of PP surface were studied by X-ray photoelectron spectroscopy (XPS) and Fourier-transformed infrared spectroscopy (FTIR). The polymer surface morphology and roughness before and after the DBD treatment were analyzed by atomic force microscopy (AFM). To compare the plasma treatment effect at different frequencies the variation of the contact angle is presented as a function of the deposited energy density. The results show that both DBD treatments leaded to formation of water-soluble low molecular weight oxidized material (LMWOM), which agglomerated into small mounts on the surface producing a complex globular structure. However, the 60 Hz DBD process produced higher amount of LMWOM on the PP surface comparing to the 17 kHz plasma treatment with the same energy dose. The hydrophilic LMWOM is weakly bounded to the surface and can be easily removed by polar solvents. After washing the DBD-treated samples in de-ionized water their surface roughness and oxygen content were reduced and the PP partially recovered its original wetting characteristics. This suggested that oxidation also occurred at deeper and more permanent levels of the PP samples. Comparing both DBD processes the 17 kHz treatment was found to be more efficient in introducing oxygen moieties on the surface and also in improving the PP wetting properties. © 2012 Elsevier B.V. All rights reserved.

Determinação de parâmetros ópticos de materiais por análise de Kramers-Kronig de espectros de infravermelho

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)