Silver(I) complexes with symmetrical Schiff bases: Synthesis, structural characterization, DFT studies and antimycobacterial assays

Synthesis, structural and spectroscopic characterizations, molecular modeling and antimycobacterial assays of new silver(I) complexes with two Schiff bases - MBDA and MBDB - are reported. The complexes [Ag(MBDA) 2]NO3, or AgMBDA, and [Ag(MBDB)NO3] or AgMBDB, were obtained by the reaction of the respective ligands with silver(I) nitrate in methanol. The Schiff bases were previously obtained by mixing ethylenediamine or 1,3-diaminopropane with p-anisaldehyde. The characterizations of the complexes were based on elemental (C, H and N) and thermal (TG-DTA) analyses and 13C and 1H NMR and FT-IR spectroscopic measurements, as well as X-ray structure determination for AgMBDA. Spectroscopic data predicted by DFT calculations are in agreement with the experimental data for the AgMBDA complex. The AgMBDA complex has a monomeric structure with a molar proportion 1:2 Ag/ligand, while AgMBDB presents a 1:1 proportion. The complexes AgMBDA and AgMBDB showed to be more effective against Mycobacterium tuberculosis than antibacterial agent silver sulfadiazine - SSD. © 2013 Elsevier Ltd. All rights reserved.

Structural and optical properties of brominated plasma polymers

Novel brominated amorphous hydrogenated carbon (a-C:H:Br) films were produced by the plasma polymerization of acetylene-bromoform mixtures. The main parameter of interest was the degree of bromination, which depends on the partial pressure of bromoform in the plasma feed, expressed as a percentage of the total pressure, R-B. When bromoform is present in the feed, deposition rates of up to about 110 nm min(-1) may be obtained. The structure and composition of the films were characterized by Transmission Infrared Reflection Absorption Spectroscopy (IRRAS) and X-ray Photo-electron Spectroscopy (XPS). The latter revealed that films with atomic ratios Br:C of up to 0.58 may be produced. Surface contact angles, measured using goniometry, could be increased from similar to 63 degrees (for an unbrominated film) to similar to 90 degrees for R-B of 60 to 80%. Film surface roughness, measured using a profilometer, does not depend strongly on R-B. Optical properties the refractive index, n, absorption coefficient, alpha(E), where E is the photon energy, and the optical gap, E-g, were determined from film thicknesses and data obtained by Transmission Ultraviolet-Visible Near Infrared Spectroscopy (UVS). Control of n was possible via selection of R-B. The measured optical gap increases with increasing F-BC, the atomic ratio of Br to C in the film, and semi-empirical modeling accounts for this tendency. A typical hardness of the brominated films, determined via nano-indentation, was similar to 0.5 GPa. (C), 2013 Elsevier B.V. All rights reserved.

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)

Biophysical and Structural Characterization of the Recombinant Human eIF3L

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

Modeling of piezoelectric energy harvesting considering the dependence of the rectifier circuit

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Artificial Immune Systems Applied to the Analysis of Structural Integrity of a Building

This paper presents the application of artificial immune systems for analysis of the structural integrity of a building. Inspired by a biological process, it uses the negative selection algorithm to perform the identification and characterization of structural failure. This paper presents the application of artificial immune systems for analysis of the structural integrity of a building. Inspired by a biological process, it uses the negative selection algorithm to perform the identification and characterization of structural failure. This methodology can assist professionals in the inspection of mechanical and civil structures, to identify and characterize flaws, in order to perform preventative maintenance to ensure the integrity of the structure and decision-making. In order to evaluate the methodology was made modeling a two-story building and several situations were simulated (base-line condition and improper conditions), yielding a database of signs, which were used as input data for the negative selection algorithm. The results obtained by the present method efficiency, robustness and accuracy.

Structural properties of beds packed with agro-industrial solid by-products applicable for solid-state fermentation: Experimental data and effects on process performance

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Lumped element modeling of operational structures by inverting the mobility models

This paper is concerned with what a source precisely sees when it drives a receiver such as a continuous structural object. An equivalent lumped element system consisting of masses, springs and dampers is developed to visually represent the operational structural dynamics of a single-input structure at the driving point. The development is solely based on the mobility model of the driving point response. The mobility model is mathematically inverted to give the impedance model that is suitable for lumped element modeling. The two types of structures studied are unconstrained inertial objects and constrained resilient objects. The lumped element systems presented suggest a new view to dynamics that a single-input flexible structure in operation can be decomposed into the two subsystems: a base system of single degree of freedom (or of a mass for an inertial object) whose mass is in contact with the source and an appendage system consisting of a series of oscillators each of which is attached to the base mass. The driving point response is a result of the coupling between the two subsystems. (C) 2014 Elsevier Ltd. All rights reserved.

Function inferences from a molecular structural model of bacterial ParE toxin

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

Modeling the crystallographic structure of Ho(Ni,Co,Mn)O3±δ perovskite-type manganite

Crystallographic and microstructural properties of Ho(Ni,Co,Mn)O3± perovskite-type multiferroic material are reported. Samples were synthesized with a modified polymeric precursor method. The synchrotron X-ray powder diffraction (SXRPD) technique associated to Rietveld refinement method was used to perform structural characterization. The crystallographic structures, as well as microstructural properties, were studied to determine unit cell parameters and volume, angles and atomic positions, crystallite size and strain. X-ray energies below the absorption edges of the transition metals helped to determine the mean preferred atomic occupancy for the substituent atoms. Furthermore, analyzing the degree of distortion of the polyhedra centered at the transitions metal atoms led to understanding the structural model of the synthesized phase. X-ray photoelectron spectroscopy (XPS) was performed to evaluate the valence states of the elements, and the tolerance factor and oxygen content. The obtained results indicated a small decrease distortion in structure, close to the HoMnO3 basis compound. In addition, the substituent atoms showed the same distribution and, on average, preferentially occupied the center of the unit cell.

Application of Volterra series in nonlinear mechanical system identification and in structural health monitoring problems

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