Electronic structure and spectra of a new molecular species: SI. A theoretical contribution

A high level theoretical approach is used to characterize for the first time a manifold of doublet and quartet A + S and Omega states correlating with the first two dissociation channels of an as yet experimentally unknown molecular species, SI, sulfur monoidide. A set of spectroscopic constants is determined, including vibrationally averaged spin-orbit coupling constants, vibrationally averaged dipole moments, and dissociation energies. The transition dipole moment function for the spin-forbidden transition a (4)Sigma -X (2)Pi, and the associated radiative lifetimes were also evaluated. Two possibilities to detect transitions experimentally and to derive spectroscopic constants are suggested. (C) 2011 Elsevier B. V. All rights reserved.

Electronic structure and chemical bonding in the ground states of Tc(2) and Re(2)

Multiconfiguration second-order perturbation theory, including relativistic effects and spin-orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc(2) and Re(2). The Tc(2) ground state is found to be a 0(g)(+) state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re(2) ground state is a 1(g) state, with EBO = 4.3. Almost degenerate to it, is a 0(g)(+) state (T(e) = 77 cm(-1)), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1(g) nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 +/- 1 eV.

Electronic Structure and Chemical Bonding in the Ground and Low-Lying Electronic States of Ta(2)

The electronic structure and chemical bonding of the ground and low-lying Lambda - S and Omega states of Ta(2) were investigated at the multiconfiguration second-order perturbation theory (CASSCF//CASPT2) level. The ground state of Ta(2) is computed to be a X(3)Sigma(-)(g) state (R(e) = 2.120 angstrom, omega(e) = 323 cm(-1), and D(e) = 4.65 eV), with two low-lying singlet states close to it (a(1) Sigma(+)(g) : T(e) = 409 cm(-1), R(e) = 2.131 angstrom, and omega(e) = 313 cm(-1); b(1) Gamma(g): T(e) = 1, 038 cm(-1), R(e) = 2.127 angstrom, and omega(e) = 316 cm(-1)). These electronic states are derived from the same electronic configuration: vertical bar 13 sigma(2)(g)14 sigma(2)(g)7 delta(2)(g)13 pi(4)(u)>. The effective bond order of the X(3) Sigma(-)(g) state is 4.52, which indicates that the Ta atoms are bound by a quintuple chemical bond. The a(1) Sigma(+)(g) state interacts strongly with the X(3)Sigma(-)(g) g ground state by a second-order spin-orbit interaction, giving rise to the (1)0(g)(+) (ground state) (dominated by the X(3)Sigma(-)(g) Lambda - S ground state) and (9)0(g)(+) (dominated by the a(1) Sigma(+)(g) Lambda - S state) Omega states. These results are in line with those reported for the group 5B homonuclear transition metal diatomics. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1306-1315, 2011

Effect of mechanical coating with Ni and Ni-5% Al on the structure and electrochemical properties of the Mg-50% Ni alloy

The Mg-Ni metastable alloys (with amorphous or nanocrystalline structures) are promising candidates for anode application in nickel-metal hydride rechargeable batteries due to its large hydrogen absorbing capacity, low weight, availability, and relative low price. In spite of these interesting features, improvement on the cycle life performance must be achieved to allow its application in commercial products. In the present paper, the effect of mechanical coating of a Mg-50 at.% Ni alloy with Ni and Ni-5 at.% Al on the structure, powder morphology, and electrochemical properties is investigated. The coating additives, Mg-Ni alloy and resulting nanocomposites (i.e., Mg-Ni alloy + additive) were investigated by means of X-ray diffraction and scanning electron microscopy. The Mg-Ni alloy and nanocomposites were submitted to galvanostatic cycles of charge and discharge to evaluate their electrode performances. The mechanical coating with Ni and Ni-5% Al increased the maximum discharge capacity of the Mg-Ni alloy from of 221 to 257 and 273 mA h g(-1), respectively. Improvement on the cycle life performance was also achieved by mechanical coating.

Crystal structure and theoretical calculations of Julocrotine, a natural product with antileishmanial activity

Julocrotine, N-(2,6-dioxo-l-phenethyl-piperidin-3-yl)-2-methyl-butyramide, is a potent antiproliferative agent against the promastigote and amastigote forms of Leishmania amazonensis (L.). In this work, the crystal structure of Julocrotine was solved by X-ray diffraction, and its geometrical parameters were compared with theoretical calculations at the B3LYP and HF level of theory. IR and NMR spectra also have been obtained and compared with theoretical calculations. IR absorptions calculated with the B3LYP level of theory employed together with the 6-311G+(d,p) basis set, are close to those observed experimentally. Theoretical NMR calculations show little deviation from experimental results. The results show that the theory is in accordance with the experimental data. (C) 2007 Wiley Periodicals, Inc.

Local Structure and Photochromic Response in Ormosils Containing Dodecatungstophosphoric Acid

Two hybrid materials based on dodecatungstophosphoric acid (HPW) dispersed in ormosils modified with 3-aminopropiltrietoxysilane (APTS) or with N-(3-(trimethoxysilyl)-propyl)-ethylene-diamine (TSPEN) show reversible photochromic response induced by irradiation in the 200-390 nm UV range. A set of solid-state nuclear magnetic resonance (NMR) techniques was used to analyze the structural properties of the main components of these hybrids (the HPW polyanion, the inorganic matrix, and the organic functionalities). For the ormosils, the use of (29)Si NMR, {(1)H}-(29)Si cross-polarization, and {(1)H}-(29)Si HETCOR revealed a homogeneous distribution of silicon species Q ``, T(2), and T(3) for the APTS hybrid, contrasting with the separation of T(3) species in the TSPEN hybrid. The combination of (31)P NMR, {(1)H}-(31)P cross-polarization and (31)P-{(1)H} spin-echo double resonance (SEDOR) revealed the dispersion of the HPW ions in the ormosil, occupying sites with a high number of close protons (>50). Differences in the molecular dynamics at room temperature, inferred from SEDOR experiments, indicate a state of restricted mobility of the HPW ion and the surrounding molecular groups in the TSPEN hybrid. This behavior is consistent with the presence of more amino groups in the TSPEN, acting as chelating groups to the HPW ion. This hybrid, with the strong chelate interaction of the diamine group, shows the most intense photochromic response, in agreement with the charge transfer models proposed to explain the photochromic effect. Electronic reflectance spectroscopy in irradiated samples revealed the presence of one-electron and two-electron reduced polyanions. The one-electron reduced species could be detected also by (31)P NMR spectroscopy immediately after UV irradiation.

Analysis of Structure and Tendencies of Qualified Immigrant Workforce on the Swedish Labor Market

The purpose of this paper is to make quantitative and qualitative analysis of foreign citizens who may participate on the Swedish labor market (in text refers to as ‘immigrants’). This research covers the period 1973-2005 and gives prediction figures of immigrant population, age and gender structure, and education attainment in 2010. To cope with data regarding immigrants from different countries, the population was divided into six groups. The main chapter is divided into two parts. The first part specifies division of immigrants into groups by country of origin according to geographical, ethnical, economical and historical criteria. Brief characteristics and geographic position, dynamic and structure description were given for each group; historical review explain rapid changes in immigrant population. Statistical models for description and estimation future population were given. The second part specifies education and qualification level of the immigrants according to international and Swedish standards. Models for estimating age and gender structure, level of education and professional orientation of immigrants in different groups are given. Inferences were made regarding ethnic, gender and education structure of immigrants; the distribution of immigrants among Swedish counties is given. Discussion part presents the results of the research, gives perspectives for the future brief evaluation of the role of immigrants on the Swedish labor market.

The Secret Aria on Shame : An Analysis of Narrative Structure and Theme in Coetzee's "Diary of a Bad Year"

Coetzee’s last novel Diary of a Bad Year (2007) has an intriguing triple-voiced narrative structure and deals with the grey area of shame. The narrative is divided between a writer, his written contribution to a book called “Strong Opinions”, and his secretary’s thoughts about both the opinions in the manuscript and her employer’s circumstances. This essay explores the relation between form and theme in Diary of a Bad Year; to see in what way these two fundamental elements of the novel intervene and support each other. By doing so the narrative structure is read through Freud’s structural model of personality, whereby each narrator’s voice is related to the notions of the super-ego, the ego and the id. In other words, this essay argues that the specific threefold narrative structure in Diary of a Bad Year, by reflecting the interrelated parts of human identity, helps in creating and developing the theme of shame, which only exists connected to the human psyche. This connection in turn gives special meaning to the entire narratology of the novel.

February 2000: Advisory Board; Archives and Special Collections

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Assessing Dodd Frank Effects on banking capital structure and Banker´s Pay structure

The systemic financial crisis that started in 2008 in the United States had some severe effects in the economic activity and required the bailout of financial institutions with the use of taxpayer’s money. It also originated claims for stronger regulatory framework in order to avoid another threat in the financial market. The Dodd Frank Act was proposed and approved in the United States in the aftermath of the crisis and brought, among many other features, the creation of the Financial Stability Oversight Council and the tougher inspection of financial institutions with asset above 50 billion dollars. The objective of this work is to study the causal effect of the Dodd Frank Act on the behavior of the treatment group subject to monitoring by the Financial Stability Oversight Council (financial institutions with assets above 50 billion dollars) regarding capital and compensation structure in comparison to the group that was not treated. We use data from Compustat and our empirical strategy is the Regression Discontinuity Design, not usually applied to the banking literature, but very useful for the present work since it allows us to compare the treatment group and the non-treatment group in the year of the enactment of the law (2010). No change of behavior was observed for the Capital Structure. In the Compensation Schemes, however, a decrease was found in the item other compensation for CEOs and CFOs. We also performed a robustness check by running a placebo test on the variables in the year before the law was enacted. No significance was found, which supports the conclusion that our main results were caused by the enactment of the DFA.

Population structure and growth of the hermit crab Pagurus brevidacylus (Anomura : Paguridae) from the northern coast of São Paulo, Brazil

The hermit crab Paguras brevidactylus (Crustacea: Anomura: Paguridea) from the infralittoral area of Anchieta Island, Ubatuba, was characterized by population Structure (size, sex ratio, reproduction and recruitment) and growth. Animals were collected monthly during 1999 by SCUBA diving. A total of 1525 individuals was collected (633 males and 892 females), 695 of them were ovigerous females. Overall sex ratio was 0.7:1 in favour of females. The crabs showed a unimodal distribution with males significantly larger than females. Ovigerous females were collected during all months and in high percentages from 1.0 mm of shield length, demonstrating intense and Continuous reproduction. The longevity was approximately 24 months for males and 18 for females, which showed larger growth rate and reached sexual maturity earlier (two months) than males. The low number of males in this Population may be due to the longer life span. Moreover, the sexual dimorphism favours males during the intra- and interspecific fights by shell, food, reproduction and territory. Females demonstrated a short life cycle and intense reproduction.

Description of a new species of skate of the genus Malacoraja Stehmann, 1970: the first species from the southwestern Atlantic Ocean, with notes on generic monophyly and composition (Chondrichthyes: Rajidae)

O primeiro registro para o Atlântico Sul ocidental de uma espécie do gênero Malacoraja Stehmann, 1970 é feita com base na descrição de Malacoraja obscura, espécie nova, proveniente do talude continental do Sudeste brasileiro dos estados do Espírito Santo e Rio de Janeiro em profundidades de 808-1105 m. A espécie nova é conhecida através de cinco exemplares e é distinta de seus congêneres pela sua coloração dorsal composta por numerosas manchas esbranquiçadas e pequenas na região do disco e nadadeiras pélvicas, por apresentar uma fileira irregular de espinhos ao longo da superfície dorsal mediana da cauda a qual persiste em espécimes maiores (desde a base da cauda até dois-terços do seu comprimento numa fêmea de 680 mm de comprimento total, CT) e uma região pequena desprovida de dentículos na base ventral da cauda (estendendo somente até a margem distal da nadadeira pélvica). Outros caracteres diagnósticos em combinação incluem a ausência de espinhos escapulares em indivíduos maiores, número elevado de fileiras dentárias (64/62 fileiras num macho subadulto de 505 mm de CT e 76/74 numa fêmea de 680 mm de CT) e de vértebras (27-28 Vtr, 68-75 Vprd), coloração ventral do disco uniformemente castanha escura, duas fenestras pós-ventrais na cintura escapular, fenestra pós-ventral posterior grande, forame magno circular e dois forames para a carótida interna na placa basal ventral do neurocrânio. Machos adultos não são conhecidos, porém uma descrição anatômica de M. obscura, sp. nov., é fornecida. Comparações são realizadas com todo o material conhecido de M. kreffti, com a literatura sobre M. senta e com material abundante de M. spinacidermis da África do Sul; M. obscura, sp. nov., assemelha-se mais a M. spinacidermis do Atlântico Sul oriental em esqueleto dérmico, coloração e tamanho. Malacoraja é monofilético devido à sua espinulação e apêndices rostrais conspícuos e é aparentemente composta por dois grupos de espécies, um para M. obscura e M. spinacidermis e outro para M. kreffti e M. senta, porém a elucidação das relações filogenéticas entre as espécies necessita de mais informações anatômicas, principalmente das duas últimas espécies.

Population structure and sexual maturity of the calico box crab Hepatus epheliticus Linnaeus (Brachyura, Hepatidae) from Yucatan Peninsula, Mexico

The calico box crab Hepatus epheliticus is an abundant species from shallow and continental shelf waters of the Atlantic coast of USA and Mexico. Information about population structure and sexual maturity is absent, even though this crab is caught to be used as bait for the octopus fishery in the Campeche Bank, Mexico. In order to achieve such information, a total of 768 individuals were collected from January to March 2010 through baited traps installed in the Yucatan Peninsula, Mexico. Our results showed that sex ratio is biased towards more males than females (1:0.55), contradicting to that reported in other brachyuran crabs. The absence of ovigerous females suggests that they did not enter into the traps during embryogenesis. Males reached a larger maximum size than females (64.0 +/- 6.15 and 58.4 +/- 5.60 mm carapace width, respectively). The general scheme of growth being positive allometric throughout ontogeny of both sexes. Males presented a transition phase from juveniles to adult corresponding to the puberty moult. The estimation of the onset of functional sexual maturity revealed a steady situation for the population, with 21.5 and 13.8% of males and females, respectively, morphologically immature at the time of catch. This study constitutes the first report on population structure and sexual maturity in a population of the calico box crab H. epheliticus.

Umbelliferone induces changes in the structure and pharmacological activities of Bn IV, a phospholipase A(2) isoform isolated from Bothrops neuwiedi

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