Molybdenum Complexes Bearing the Tris(1-pyrazolyl)methanesulfonate Ligand: Synthesis, Characterization and Electrochemical Behaviour

The tris(1-pyrazolyl)methanesulfonate lithium salt Li(Tpms) [Tpms = SO3C(pz)(3)-] reacts with [Mo(CO)(6)] in NCMe heated at reflux to yield Li[Mo(Tpms)(CO)(3)] (1), which, upon crystallization from thf, forms the coordination polymer [Mo(Tpms)(CO)(2)(mu-CO)Li(thf)(2)](n) (2). Reaction of 1 with I-2, HBF4 or AgBF4 yields [Mo(Tpms)I(CO)(3)] (3), (Mo(Tpms)-H(CO)(3)] (5) or (Mo(Tpms)O-2](2)(mu-O) (7), respectively. The high-oxidation-state dinuclear complexes [{Mo(Tpms)O(mu-O)}(2)] (4) and [{Mo(tpms)OCl)(2)](mu-O) (6) are formed upon exposure to air of solutions of 3 and 5, respectively. Compounds 1-7, which appear to be the first tris(pyrazolyl)methanesulfonate complexes of molybdenum to be reported, were characterized by IR, H-1 and C-13 NMR spectroscopy, ESI-MS, elemental analysis, cyclic voltammetry and, in the cases of Li(Tpms) and compounds 2, 4.2CH(3)CN, 6.6CHCl(3) and 7, by X-ray diffraction analyses. Li(Tpms) forms a 1D polymeric structure (i.e., [Li(tpms)](n)} with Tpms as a tetradentate N2O2 chelating ligand that bridges two Li cations with distorted tetrahedral coordination. Compound 2 is a 1D coordination polymer in which Tpms acts as a bridging tetradentate N3O ligand and each Li(thf)(2)(+) moiety is coordinated by one bridging CO ligand and by the sulfonyl group of a contiguous monomeric unit. In 4, 6 and 7, the Tpms ligand is a tridentate chelator either in the NNO (in 4) or in the NNN (in 6 and 7) fashion. Complexes 1, 3 and 5 exhibit, by cyclic voltammetry, a single-electron oxidation at oxidation potential values that indicate that the Tpms ligand has an electron-donor character weaker than that of cyclopentadienyl.

Performance management in health centres: evidence from a field study

There has been a growing interest in research on performance measurement and management practices, which seems to reflect researchers’ response to calls for the need to increase the relevance of management accounting research. However, despite the development of the new public management literature, studies involving public sector organizations are relatively small compared to those involving business organizations and extremely limited when it comes to public primary health care organizations. Yet, the economic significance of public health care organizations in the economy of developed countries and the criticisms these organizations regularly face from the public suggests there is a need for research. This is particularly true in the case of research that may lead to improvement in performance measurement and management practices and ultimately to improvements in the way health care organizations use their limited resources in the provision of services to the communities. This study reports on a field study involving three public primary health care organisations. The evidence obtained from interviews and archival data suggests a performance management practices in these institutions lacked consistency and coherence, potentially leading to decreased performance. Hierarchical controls seemed to be very weak and accountability limited, leading to a lack of direction, low motivation and, in some circumstances to insufficient managerial abilities and skills. Also, the performance management systems revealed a number of weaknesses, which suggests that there are various opportunities for improvement in performance in the studied organisations.

Comparing a current-carrying circular wire with polygons of equal perimeter: Magnetic field versus magnetic flux

We compare the magnetic field at the centre and the self-magnetic flux through a current-carrying circular loop, with those obtained for current-carrying polygons with the same perimeter. As the magnetic field diverges at the position of the wires, we compare the self-fluxes utilizing several regularization procedures. The calculation is best performed utilizing the vector potential, thus highlighting its usefulness in practical applications. Our analysis answers some of the intuition challenges students face when they encounter a related simple textbook example. These results can be applied directly to the determination of mutual inductances in a variety of situations.

Magnetic Field and Temperature Effects on Strangelets

The main properties of magnetized strangelets, namely, their energy per baryon, radius and electric charge, are studied in the unpaired strange quark matter phase. Temperature effects are taken into account in order to study their stability compared to the (56)Fe isotope and non-magnetized strangelets within the framework of the MIT bag model. It is concluded that the presence of a magnetic field tends to stabilize more the strangelets, even when temperature is considered. We find that the electric charge is modified in the presence of the magnetic field, leading to higher charge values for magnetized strangelets, when compared to the non-magnetized case.

Protein-ligand docking study: diterpenes from Juniperus brevifolia as anticancer and antimicrobial agentes

REDCAT: Natural Products and related Redox Catalysts: Basic Research and Applications in Medicine and Agriculture, Aveiro, 25-27 Novembro de 2012.

Preparatory and field work phases in the qualitative empirical research process in management: the case studies approach

Purpose: The aim of this paper is to promote qualitative methodology within the scientific community of management. The specific objective is oriented to propose an empirical research process based on case study method. This is to ensure rigor in the empirical research process, that future research may follow a similar procedure to that is proposed. Design/methodology/approach: Following a qualitative methodological approach, we propose a research process that develops according to four phases, each with several stages. This study analyses the preparatory and field work phases and their stages. Findings: The paper shows the influence that case studies have on qualitative empirical research process in management. Originality/value:. Case study method assumes an important role within qualitative research by allowing for the study and analysis of certain types of phenomena that occur inside organisations, and in respect of which quantitative studies cannot provide an answer.

Integração da tecnologia Near Field Communications nas telecomunicações móveis

O telemóvel tem-se transformado numa ferramenta essencial no nosso dia-a-dia, constantemente são lançadas novas tecnologias que potenciam o uso do telemóvel nas tarefas do nosso quotidiano. Atualmente a grande tendência passa por fazer o download de aplicações com o objetivo de obter mais e diferentes tipos de informação, existe o desejo de ler de forma simples e intuitiva o mundo que nos rodeia, como se cada elemento fosse um objeto sobre o qual conseguiremos obter informação através do telemóvel. A tecnologia Near Field Communication (NFC) ajuda a transformar este desejo ou necessidade numa realidade de simples alcance. Podemos anexar “identificadores” nos objetos e “ver” estes identificadores através do telemóvel recorrendo a aplicações que fazem a ponte com os sistemas que nos permitem obter mais informação, por exemplo, internet. O NFC especifica um padrão de comunicação de redes sem fios, que permite a transferência de dados entre dois dispositivos separados por uma distância máxima de 10cm. NFC foi desenhado para ser integrado em telemóveis, que podem comunicar com outros telemóveis equipados com NFC ou ler informação de cartões ou tags. A dissertação avalia as oportunidades que a tecnologia NFC oferece ao mundo das telecomunicações móveis, nomeadamente na realidade do operador Vodafone Portugal, principalmente numa relação Empresa - Cliente. Esta tecnologia reúne o interesse dos fabricantes dos telemóveis, dos operadores e de parceiros críticos que vão ajudar a potenciar o negócio, nomeadamente entidades bancárias e interbancárias. A tecnologia NFC permite utilizar o telemóvel como um cartão de crédito/debito, ticketing, ler informação de posters (Smart Poster) que despoletem navegação contextualizada para outras aplicações ou para a internet para obter mais informação ou concretizar compras, estes são alguns cenários identificados que mais valor o NFC consegue oferecer. A dissertação foca-se na avaliação técnica do NFC na área de Smart Posters e resulta na identificação num conjunto de novos cenários de utilização, que são especificados e complementados com o desenvolvimento de um protótipo.

Capillary bridging and long-range attractive forces in a mean-field approach

When a mixture is confined, one of the phases can condense out. This condensate, which is otherwise metastable in the bulk, is stabilized by the presence of surfaces. In a sphere-plane geometry, routinely used in atomic force microscope and surface force apparatus, it, can form a bridge connecting the surfaces. The pressure drop in the bridge gives rise to additional long-range attractive forces between them. By minimizing the free energy of a binary mixture we obtain the force-distance curves as well as the structural phase diagram of the configuration with the bridge. Numerical results predict a discontinuous transition between the states with and without the bridge and linear force-distance curves with hysteresis. We also show that similar phenomenon can be observed in a number of different systems, e.g., liquid crystals and polymer mixtures. (C). 2004 American Institute of Physics.

Radiatively induced Lorentz and CPT violation in Schwinger constant field approximation

The Schwinger proper-time method is an effective calculation method, explicitly gauge-invariant and nonperturbative. We make use of this method to investigate the radiatively induced Lorentz- and CPT-violating effects in quantum electrodynamics when an axial-vector interaction term is introduced in the fermionic sector. The induced Lorentz- and CPT-violating Chern-Simons term coincides with the one obtained using a covariant derivative expansion but differs from the result usually obtained in other regularization schemes. A possible ambiguity in the approach is also discussed. (C) 2001 Published by Elsevier Science B.V.

Síntese e caracterização de redes metalo-orgânicas de fármacos

Trabalho Final de Mestrado para obtenção do grau de Mestre em Engenharia Química e Biológica

Ligand-Induced structural changes in TEM‑1 probed by molecular dynamics and relative binding free energy calculations

The TEM family of enzymes has had a crucial impact on the pharmaceutical industry due to their important role in antibiotic resistance. Even with the latest technologies in structural biology and genomics, no 3D structure of a TEM- 1/antibiotic complex is known previous to acylation. Therefore, the comprehension of their capability in acylate antibiotics is based on the protein macromolecular structure uncomplexed. In this work, molecular docking, molecular dynamic simulations, and relative free energy calculations were applied in order to get a comprehensive and thorough analysis of TEM-1/ampicillin and TEM-1/amoxicillin complexes. We described the complexes and analyzed the effect of ligand binding on the overall structure. We clearly demonstrate that the key residues involved in the stability of the ligand (hot-spots) vary with the nature of the ligand. Structural effects such as (i) the distances between interfacial residues (Ser70−Oγ and Lys73−Nζ, Lys73−Nζ and Ser130−Oγ, and Ser70−Oγ−Ser130−Oγ), (ii) side chain rotamer variation (Tyr105 and Glu240), and (iii) the presence of conserved waters can be also influenced by ligand binding. This study supports the hypothesis that TEM-1 suffers structural modifications upon ligand binding.

Flexible manufacturing field trial

Within the European project R-Fieldbus (http://www.hurray.isep.ipp.pt/activities/rfieldbus/), an industrial manufacturing field trial was developed. This field trial was conceived as a demonstration test bed for the technologies developed during the project. Because the R-Fieldbus field trial included prototype hardware devices, the purpose of this equipment changed and since the conclusion of the project, several new technologies also emerged, therefore an update of the field trial was required. This document describes an update of the manufacturing field trial. The purpose of this update, the changes and improvements introduced are described in the document. Additionally, this document also provides a reliable source of documentation for the equipment, configuration and software components of the manufacturing field trial.