Search results for " bonding"
showing 10 items of 934 documents
Ionic liquids gels: Soft materials for environmental remediation
2017
Abstract Hypothesis Nanostructured sorbents and, in particular, supramolecular gels are emerging as efficient materials for the removal of toxic contaminants from water, like industrial dyes. It is also known that ionic liquids can dissolve significant amounts of dyes. Consequently, supramolecular ionic liquids gels could be highly efficient sorbents for dyes removal. This would also contribute to overcome the drawbacks associated with dye removal by liquid–liquid extraction with neat ionic liquids which would require large volumes of extractant and a more difficult separation of the phases. Experiments Herein we employed novel supramolecular ionic liquid gels based on diimidazolium salts b…
Remediation of Solutions Containing Oxyanions of Selenium by Ultrafiltration: Study of Rejection Performances with and without Chitosan Addition
2017
Among the various technical options for removing ionic contaminants from wastewaters, membrane processes and especially their coupling with polymer addition have been proven to provide worthwhile prospects for the removal of metal cations. Nevertheless, their use for the removal of anionic pollutants such as oxyanions has been little studied in the literature. In the present work, the rejection of oxyanions forms of Se(IV) and Se(VI) by tight ultrafiltration membranes was deeply investigated under various experimental conditions. This paper aims at understanding the mechanisms governing oxyanion rejection and determining the potential ways to improve performances. It is first shown that sel…
Synthesis and Structure-Activity Relationships of Amino Acid Conjugates of Cholanic Acid as Antagonists of the EphA2 Receptor
2013
The Eph–ephrin system plays a critical role in tumor growth and vascular functions during carcinogenesis. We had previously identified cholanic acid as a competitive and reversible EphA2 antagonist able to disrupt EphA2-ephrinA1 interaction and to inhibit EphA2 activation in prostate cancer cells. Herein, we report the synthesis and biological evaluation of a set of cholanic acid derivatives obtained by conjugation of its carboxyl group with a panel of naturally occurring amino acids with the aim to improve EphA2 receptor inhibition. Structure-activity relationships indicate that conjugation of cholanic acid with linear amino acids of small size leads to effective EphA2 antagonists whereas …
A cocrystal of two Mo(VI) complexes bearing different diastereomers of the 2,4-di-tert-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]methyl}ph…
2013
The title cocrystal contains two chiral conformational diastereomers,viz.(1S,2R,RN)- and (1S,2R,SN)-, of [2,4-di-tert-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]methyl}phenolato](methanol)-cis-dioxidomolybdenum(VI), [Mo(C25H35NO2)O2(CH3OH)], representing the first example of a structurally characterized molybdenum complex with enantiomerically pure ephedrine derivative ligands. The MoVIcations exhibit differently distorted octahedral coordination environments, with two oxide ligands positionedcisto each other. The remainder of the coordination comprises phenoxide, alkoxide and methanol O atoms, with an amine N atom completing the octahedron. The distinct complexes are linked by st…
Investigation of the noble gas solubility in H2O–CO2 bearing silicate liquids at moderate pressure II: the extended ionic porosity (EIP) model
2000
A semi-theoretical model is proposed to predict partitioning of noble gases between any silicate liquid and a H2O–CO2 gas phase with noble gas as a minor component, in a large range of pressures (at least up to 300 MPa). The model is based on the relationship between the concentration of dissolved noble gas and ionic porosity of the melt, found by Carroll and Stolper [Geochim. Cosmochim. Acta 57 (1993) 5039–5051] for H2O–CO2 free melts. It evaluates the effect of dissolved H2O and CO2 on the melt ionic porosity and, consequently on Henry’s constants of noble gases. The fugacities of the noble gases in the H2O–CO2–noble gas mixtures are also considered in our equilibrium calculations of diss…
Equilibrium swelling properties of polyampholytic hydrogels
1996
The role of counter ions and ion dissociation in establishing the equilibrium swelling of balanced and unbalanced polyampholytic hydrogels has been investigated experimentally and theoretically. The swelling dependence on both the net charge offset and the external bath salt concentration has been examined using an acrylamide based polyampholytic hydrogels. By careful consideration of the swelling kinetics, we illustrate the effects of ion dissociation equilibria and counter ion shielding in polyampholytic hydrogels near their balance point where both polyelectrolyte and polyampholyte effects are present. The theory considers a Flory type swelling model where the Coulombic interactions betw…
Reactions at Interfaces: Oxygenation of n-Butyl Ligands Anchored on Silica Surfaces with Methyl(trifluoromethyl)dioxirane
2011
The oxygenation of n-butyl and n-butoxy chains bonded to silica with methyl(trifluoromethyl)dioxirane (1) revealed the ability of the silica matrix to release electron density toward the reacting C(2)-H σ-bond through the Si-C(1) and Si-O(1) σ-bonds connecting the alkyl chain to the surface (silicon β-effect). The silica surface impedes neither the alkyl chain adopting the conformation required for the silicon β-effect nor dioxirane 1 approaching the reactive C(2) methylene group. Reaction regioselectivity is insensitive to changes in the solvation of the reacting system, the location of organic ligands on the silica surface, and the H-bonding character of the silica surface. Reaction rates…
Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory
2021
The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF) of dieniminiums showed that their electronic structures can been seen as the sum of those of butadiene and ethaniminium. The superelectrophilic character of dieniminiums accounts for the high intramolecular global electron density transfer taking place from the diene framework to the iminium one at the transition state structures (TSs) of these IIDA reactions, which are classified as the forward electro density flux. The activation enthalpy ass…
Exothermic adsorption of chromate by goethite
2020
Abstract Goethite is a common Fe oxyhydroxide coating soil particle surfaces, which has a high Cr(VI) adsorption capacity under acidic pH conditions. Batch equilibrium adsorption experiments with chromate concentrations of 0.1, 0.2, and 0.3 mM were performed using solutions with ionic strengths of 0.1, 0.05, and 0.01 M and pH values of 3–11 and at four temperatures between 10 and 75 °C. The results of these experiments show that the amount of chromate adsorbed decreases as the pH increases towards the zero-point-of-surface-charge of goethite (pHPZC 9.1), which is typical for anions. The chromate adsorption efficiency also depends on the ionic strength of the solution. The amount of chromate…
Interpretation of the Co K-edge EXAFS in LaCoO3 using molecular dynamics simulations
2011
Abstract Temperature dependent (180–400 K) Co K-edge EXAFS spectra from perovskite-type rhombohedral ( R 3 ¯ c ) LaCoO 3 have been successfully interpreted using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The method allowed us to account entirely for thermal disorder and to interpret reliably the contribution from the coordination shells beyond the first one into the total EXAFS spectrum taking into account many-body effects. The best agreement between experimental and configuration-averaged EXAFS spectra was obtained for pure ionic La 3+ and partially ionic Co 1.35+ and O 1.45− charges indicating the mixed ionic-covalent character …