Search results for " chemical engineering"
showing 10 items of 2965 documents
A butterfly like motion as a clue to the photophysics of thioxanthone
2006
Abstract A theoretical, quantum-chemical study of the thioxanthone (TX) molecule has been performed at the MP2 and CASPT2 levels of theory. Geometries, absorption energies, and transition and state properties have been investigated. Two conformers have been found very close in energy with planar (P) and non-planar (NP) structures, the latter characterized by a dihedral angle θ = 173.3° representing the bend of the side benzene rings and an out-of-plane angle ϕ = 4° of the C O bond. Large changes in the relative positions and properties of the two low-lying electronic absorption bands, ππ * and nπ * , are computed when changing the conformation. As a consequence of the analysis of the TX a…
Crystallographic, spectroscopic and electrochemical characterization of pyridine adducts of magnesium(II) and zinc(II) porphine complexes
2013
Abstract A new purification method of magnesium(II) and zinc(II) porphine complexes (MgP and ZnP, respectively) by crystallization of their respective pyridine adducts is described. Pure MgP and ZnP can be regenerated by removal of the coordinated pyridine ligands by heating at 200 °C under vacuum. X-ray crystallographic structures of the pyridine adducts are presented for the first time. NMR analyses of the adducts reveal the coordination of two pyridine molecules. Electrochemical as well as UV-vis absorption spectroscopy analyses in DMF of MgP·(Py)2, ZnP·(Py)2, MgP and ZnP indicate that pyridine adducts are totally dissociated. Besides, oxidation peaks of these complexes are totally irrev…
Interaction of Cd(II) and Ni(II) terpyridine complexes with model polynucleotides: A multidisciplinary approach
2016
Two metal complexes of 2,2′:6′,2′′-terpyridine (terpy), i.e. Cd(terpy)Cl2 and Ni(terpy)Cl2·3H2O, have been prepared and extensively characterized. The interaction of Cd(terpy)Cl2 with synthetic DNA models, poly(dA-dT)·poly(dA-dT) (polyAT) and poly(dG-dC)·poly(dG-dC) (polyGC), has been studied by CD, fluorescence and UV-vis electronic absorption spectroscopy at several metal/polynucleotide–phosphate ratios and for different NaCl concentrations. All the experimental results indicate an intercalative mechanism of interaction. The optimized geometry of the cadmium complex intercalated between the sixth and seventh base pairs of (AT) and (GC) dodecanucleotide duplexes, obtained by quantum mechan…
Reversible isomerization of metal nanoclusters induced by intermolecular interaction
2021
Most inorganic nanoparticles are directly surface-terminated (and -stabilized) by protecting ligands, which could greatly affect the atomic packing and physical/chemical properties of their inorganic cores. Here, we show that the intermolecular interactions between the adsorbed molecules and surface ligands can also affect the core structure of inorganic nanoparticles. Through the coupling/decoupling of cationic surfactants (cetyltrimethylammonium cations, CTA+) and anionic surface ligands (para-mercaptobenzoic acid, p-MBA) in the aqueous phase, we have achieved a reversible transformation between two isomers of [Au25(p-MBA)18]− nanoclusters. The interconversion process between the two isom…
Rol del perito psicólogo en el ámbito judicial
2008
In the field of Justice, a psychologist acts as a Psychology Expert and assists the Judge by supplying psychological techniques within a frame which is different from the clinic one. In this environment, the role of the psychologist is to diagnose and evaluate the psychological harm a person could have suffered as a consequence of a harmful event for example an accident, so that the victim may receive the corresponding money compensation. A psychology expert also acts in case of minor guardianship, divorce, mala praxis etc. Our proposal is to continue investigating in order to re-define the concept of psychological harm and to design new tables for determining the harm percentage.
A comparative study on sample preparation procedures for supplementary foods by ICP-OES: Green chemistry considerations
2015
An inductively coupled plasma optical emission (ICP-OES) method was developed for the simultaneous determination of major, minor and trace elements in food. Preliminary studies focused on selecting suitable operational conditions in order to provide the highest sensitivity and to maximize the number of analytes to be determined without spectral or matrix interference. Ruthenium and rhenium were evaluated as internal standards and samples were analyzed at different dilution levels. Furthermore, a comparative study was carried out by using three sample digestion methods, microwave-assisted digestion with HNO3/H2O2, dry ashing and dry ashing with Mg(NO3)2/MgO as an ashing aid. Adequate precisi…
Producing SI-traceable reference values for Cd, Cr and Pb amount contents in polyethylene samples from the Polymer Elemental Reference Material (PERM…
2000
The present paper describes the certification of the amount content of Cd, Cr and Pb in two different polyethylene materials within the third phase of the Polyethylene Elemental Reference Material (PERM) project. The analytical procedure to establish the reference values for Cd, Cr and Pb amount contents in these materials is based on isotope dilution mass spectrometry used as a primary method of measurement. Cd and Pb were measured with inductively coupled plasma-mass spectrometry and Cr with positive thermal ionization-mass spectrometry. The decomposition of the polymer matrix was carried out using a high pressure asher. Reference values for amount content, traceable to the SI-system, hav…
Liquid−Liquid Equilibria for the System 1-Methyl Propyl Ethanoate (1) + Acetic Acid (2) + Water (3) at (283.15 and 323.15) K
2009
Liquid−liquid equilibrium (LLE) data for the system 1-methyl propyl ethanoate + acetic acid + water were measured at temperatures of (283.15 and 323.15) K. The temperature influence on the LLE data is very small in the temperature range studied. The NRTL and UNIQUAC models were used to correlate the data for both ternary systems. The interaction parameters obtained from both models successfully correlated the equilibrium compositions.
Rheological modifiers based on supramolecular block copolymers: From weak associations to interconnected micelles
2019
Abstract The rheological spectra of poly(n-butyl acrylate) in the presence of a series of P(nBA-b-HEMA) rheology modifiers show a two-step relaxation process originating from the PnBA matrix and the self-assemblies. The HEMA segments are further grafted with strong, hydrogen bonding UPy groups, which both magnifies and slows down the relaxation of the assemblies. The extents of associations are enlightened by studying thermal transitions in DSC, morphological developments by SAXS, and description of rheological properties using a tube-based model. It is revealed that a weak association tendency, due to long hydrophobic blocks, leads to the formation of double-linear or star assemblies, whil…
El nombre del hijo. Paternidad, maternidad y competencias simbólicas
2005
Tania Zittoun conceptions on uses of cultural elements as symbolic resources for psychological development are presented. Such uses of symbolic resources are examined through a study of the procedure of choosing first names during the transition to parenthood. The notion of symbolic competencies, as the abilities to use cultural elements as resources for thinking, action and a healthy development, is discussed.