Quantum chemical studies,vibrational analysis,molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules

Structural Chemistry - Diterpenes are a class of secondary metabolites that attract much attention due to the numerous biological activities presented, such as antimicrobial, antiviral,...     

Applications of information theory,genetic algorithms,and neural models to predict oil flow

This work introduces a new information-theoretic methodology for choosing variables and their time lags in a prediction setting, particularly when neural networks are used in non-linear modeling. The first contribution of this work is the Cross Entropy Function (XEF) proposed to select input variables and their lags in order to compose the input vector of black-box prediction models. The proposed XEF method is more appropriate than the usually applied Cross Correlation Function (XCF) when the relationship among the input and output signals comes from a non-linear dynamic system. The second contribution is a method that minimizes the Joint Conditional Entropy (JCE) between the input and output variables by means of a Genetic Algorithm (GA). The aim is to take into account the dependence among the input variables when selecting the most appropriate set of inputs for a prediction problem. In short, theses methods can be used to assist the selection of input training data that have the necessary information to predict the target data. The proposed methods are applied to a petroleum engineering problem; predicting oil production. Experimental results obtained with a real-world dataset are presented demonstrating the feasibility and effectiveness of the method.     

Relationship between the microstructure and the microscopic piezoelectric response of the <Emphasis Type="Italic">α</Emphasis>- and <Emphasis Type="Italic">β</Emphasis>-phases of poly(vinylidene fluoride)

The piezoelectric and pyroelectric properties of PVDF mainly depend on its β-phase. This work reports the study by scanning force microscopy in a piezoresponse mode of the variations in the topological morphology and piezoelectric surface response of β-PVDF prepared by the main preparation methods of this phase. Clear differences in the poled region distribution and size, as well as in the local piezoactivity, have been identified. The piezoelectric activity at a mesoscale reflects the semicrystalline phase of the polymer.     

A new functionalized resin and its application in preconcentration system with multivariate optimization for nickel determination in food samples

In this work, Amberlite XAD-2 resin functionalized with 4,5-dihydroxy-1,3-benzenedisulfonic acid was synthesized, characterized and applied as a new packing material for an on-line system to nickel preconcentration. The method is based on the sorption of Ni(II) ions in a minicolumn containing the synthesized resin, posterior desorption using an acid solution and measurement of the nickel by spectrophotometry (PAR method). The optimization of the system was performed using factorial design and Doehlert matrix considering five variables: eluent concentration, PAR solution pH, sample flow rate, PAR solution concentration and sample pH. Signals were measured as peak height by using an instrument software. Using the experimental conditions defined in the optimization, the method allowed nickel determination with achieved sampling rate of 25 samples per hour, detection limit (3 s) of 2 μg l⁻¹ and precision (assessed as the relative standard deviation) of 8.2-2.6%, for nickel solutions of 10.0-200.0 μg l⁻¹ concentration, respectively. The experimental enrichment factor of the proposed system was 46, for 120 s preconcentration time. The proposed procedure was applied for nickel determination in food samples. Recoveries of spike additions (5 or 10 μg g⁻¹) to food samples were quantitative (94-110%).     

‘Higher-order’ azomethine ylides in the synthesis of functionalized pyrroles and 5-oxo-5H-pyrrolizines

Azafulvenium methides generated by the thermal extrusion of SO₂ from 1-methyl- and 1,1-dimethyl-1H,3H-pyrrolo[1,2-c]thiazole-2,2-dioxides undergo [1,8]H sigmatropic shifts to give vinylpyrroles. Flash vacuum pyrolysis of the C-vinylpyrroles affords 5-oxo-5H-pyrrolizines or C-allyl-1H-pyrroles.     

Isolation and single crystal study of [Nb2(μ-OMe)2(OiPr)8]. Can alcohol interchange provide the homoleptic niobium isopropoxide?

Niobium isopropoxide, Nb(OⁱPr)₅, is an attractive precursor of simple and complex niobium oxides in sol-gel technology. This compound cannot, unfortunately, be obtained by alcohol interchange starting from linear chain homologues such as Nb(OMe)₅ or Nb(OEt)₅. The equilibrium in the latter reaction favours formation of mixed-ligand complexes, [Nb₂(OR)₂(OⁱPr)₈], R = Me, Et. In particular, [Nb₂(OMe)₂(OPrⁱ)₈] (1) has been isolated in high yield from repeated treatment of Nb₂(OMe)₁₀ with excess of isopropanol. The X-ray single crystal study reveals a dinuclear structure containing a pair of edge-sharing octahedra with methoxide ligands in the bridging position. Infrared (IR) and mass spectroscopy (MS) studies confirmed the incomplete ligand substitution. The ¹H-NMR spectra suggest equilibrium between different molecular forms in solution. Solvothermal interaction of 1 with La chips in toluene/isopropanol media results in formation of a mixture of LaNb₂(OⁱPr)₁₃ and La₂Nb₄(μ₄−O)₄(OH)₂(μ−OⁱPr)₈(OⁱPr)₈ (2). Electronic Supplementary Material The online version of this article (doi: ) contains supplementary material, which is available to authorised users.     

Study of thermoanalytical behavior of heavier lanthanides terephthalates in air atmosphere

Journal of Thermal Analysis and Calorimetry - Coordination compounds of heavier lanthanides with terephthalate ligand have been synthesized and characterized employing simultaneous thermogravimetry...     

Synthesis,thermal behavior,and spectroscopic study of the solid nalidixate of selected light trivalent lanthanides

Journal of Thermal Analysis and Calorimetry - Solid-state [Ln(nal)3]·nH2O compounds, where Ln represents light trivalent lanthanide (La to Sm, except Pm), nal is nalidixate (C12H11N2O3), and n...     

Quality standardization of herbal medicines of Spondias dulcis Parkinson using analytical and microbiological analysis

Journal of Thermal Analysis and Calorimetry - The solid–liquid phase equilibrium for binary system of 2,4,6-trimethylphenol (TMP) and 2,5-dimethylphenol (DMP) was built by differential...