Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Prediction of Binding Stability of Pu(IV) and PuO₂(VI) by Nitrogen Tridentate Ligands in Aqueous Solution.

ABSTRACT: Plutonium has potential applications in energy production in well-controlled nuclear reactors. Since nuclear power plants have great merit as environmentally friendly energy sources with a recyclable system, a recycling system for extracting Pu from spent fuels using suitable extractants has been proposed. Pu leakage is a potential environmental hazard, hence the need for chemical sensor development. Both extractants and chemical sensors involve metal-ligand interactions and to develop efficient extractants and chemical sensors, structural information about Pu ligands must be obtained by quantum calculations. Herein, six representative nitrogen tridentate ligands were introduced, and their binding stabilities were evaluated. The tridentate L6, which contains tri-pyridine chelate with benzene connectors, showed the highest binding energies for Pu(IV) and PuO₂(VI) in water. Analysis based on the quantum theory of atoms in molecular analysis, including natural population analysis and electron density studies, provided insight into the bonding characteristics for each structure. We propose that differences in ionic bonding characteristics account for the Pu-ligand stability differences. These results form a basis for designing novel extractants and organic Pu sensors.

SUBMITTER: Jeong K

PROVIDER: S-EPMC7216098 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

A Novel Metastable Pentavalent Plutonium Solid Phase on the Pathway from Aqueous Plutonium(VI) to PuO2 Nanoparticles.

Project description:Here we provide evidence that the formation of PuO2 nanoparticles from oxidized PuVI under alkaline conditions proceeds through the formation of an intermediate PuV solid phase, similar to NH4 PuO2 CO3 , which is stable over a period of several months. For the first time, state-of-the-art experiments at Pu M4 and at L3 absorption edges combined with theoretical calculations unambiguously allow to determine the oxidation state and the local structure of this intermediate phase.

| S-EPMC6900038 | biostudies-literature

Ag3VO4/g-C3N4/diatomite ternary compound reduces Cr(vi) ion in aqueous solution effectively under visible light.

Project description:In recent years, the conversion of Cr(vi) to Cr(iii) ions by semiconductor photocatalysis technology has been considered to be an effective method to solve this problem. In this paper, a kind of ternary composite, Ag3VO4/g-C3N4/diatomite (AVO/CN/DT), was synthesized by a two-step method (annealing-precipitation). Through a series of characterization analyses, the crystal morphology, microstructure, optical properties and photoelectrochemical properties of the material were characterized and analyzed. The band edge of g-C3N4 was red-shifted due to the addition of Ag3VO4 and diatomite. Consequently, the visible light response of the composites was intensified. Taking Cr(vi) in aqueous solution as a target pollutant, the degradation efficiency using 4AVO/CN/0.06DT reached 70% within 60 min under visible light irradiation, far exceeding the degradation efficiency using the pure substances. The cyclic degradation performance of the composite material was tested, and it still had a stable degradation effect after three cycles. The degradation efficiency in solution at different pH values was investigated. When the pH value of the solution gradually increased, the degradation efficiency gradually decreased, which was mainly caused by the different forms of Cr(vi) under different pH values. A corresponding degradation mechanism was proposed. Diatomite provided a reaction site for Ag3VO4 and g-C3N4, which promoted the photoreduction of Cr(vi). This work provides some reference significance for deepening the application field of diatomite and treating heavy metal ion wastewater.

| S-EPMC8982247 | biostudies-literature

Oxovanadium(IV) Coordination Compounds with Kojic Acid Derivatives in Aqueous Solution.

Project description:Hydroxypyrone derivatives have a good bioavailability in rats and mice and have been used in drug development. Moreover, they show chelating properties towards vanadyl cation that could be used in insulin-mimetic compound development. In this work, the formation of coordination compounds of oxovanadium(IV) with four kojic acid (5-hydroxy-2-(hydroxymethyl)-4-pyrone) derivatives was studied. The synthetized studied ligands (S2, S3, S4, and SC) have two or three kojic acid units linked through diamines or tris(2-aminoethyl)amine chains, respectively. The chemical systems were studied by potentiometry (25 °C, ionic strength 0.1 mol L-1 with KCl), and UV-visible and EPR spectroscopy. The experimental data were analyzed by a thermodynamic and a chemometric (Multivariate Curve Resolution-Alternating Least Squares) approach. Chemical coordination models were proposed, together with the species formation constants and the pure estimated UV-vis and EPR spectra. In all systems, the coordination of the oxovanadium(IV) starts already under acidic conditions (the cation is totally bound at pH higher than 3-4) and the metal species remain stable even at pH 8. Ligands S3, S4, and SC form three coordination species. Two of them are probably due to the successive insertion of the kojate units in the coordination shell, whereas the third is most likely a hydrolytic species.

| S-EPMC6833010 | biostudies-literature

Removal of Cr(VI) from Aqueous Solution by Polypyrrole/Hollow Mesoporous Silica Particles.

Project description:Abstract: The removal of Cr(VI) in wastewater plays an important role in human health and environment. In this work, polypyrrole/hollow mesoporous silica particle (PPy/HMSNs) adsorbents have been newly synthesized by in-situ polymerization, which prevent the aggregation of pyrrole in the process of polymerization and exhibit highly selective and powerful adsorption ability for Cr(VI). The adsorption process was in good agreement with the quasi-second-order kinetic model and the Langmuir isotherm model. And the maximum adsorption capacity of Cr(VI) was 322 mg/g at 25 °C. Moreover, the removal rate of Cr(VI) by PPy/HMSNs was ~100% in a number of binary systems, such as Cl-/Cr(VI), NO3-/Cr(VI), SO42-/Cr(VI), Zn2+/Cr(VI), Fe3+/Cr(VI), Sn4+/Cr(VI), and Cu2+/Cr(VI). Thus, the PPy/HMSNs adsorbents have great potential for the removal of Cr(VI) in wastewater.

| S-EPMC7221785 | biostudies-literature

Use of Different Types of Biosorbents to Remove Cr (VI) from Aqueous Solution.

Project description:This article summarizes the results of a research study that was focused on the possibility of removing Cr (VI) from aqueous solution, using low-cost waste biomaterial in a batch mode. A set of seven biosorbents was used: Fomitopsis pinicola, a mixture of cones, peach stones, apricot stones, Juglans regia shells, orange peels, and Merino sheep wool. Three grain fractions (fr. 1/2, fr. 0.5/1.0, and fr. 0/0.5 mm) of biosorbents were studied. The aim was to find the most suitable biosorbent that can be tested with real samples. The influence of other factors on the course of biosorption was studied as well (chemical activation of the biosorbent, pH value, rotation speed during mixing, temperature, and the influence of biosorbent concentration). The use of chemical activation and adjustment of the pH to 1.1 to 2.0 make it possible to increase their sorption capacity and, for some biosorbents, to shorten the exposure times. Two kinetic models were used for the analysis of the experimental data, to explain the mechanism of adsorption and its possible speed control steps: pseudo-first and pseudo-second-order. The pseudo-second-order kinetic model seems to be the most suitable for the description of the experimental data. The thermodynamic parameters suggest that the biosorption was endothermic and spontaneous. In the biosorption equilibrium study, the adsorption data were described by using Langmuir and Freundlich adsorption isotherms. The Langmuir model was applicable to describe the adsorption data of all biosorbents. Both models are suitable for chemically treated sheep fleece and peach stones.

| S-EPMC8000416 | biostudies-literature

Effective removal of Cr(vi) from aqueous solution by biochar supported manganese sulfide.

Project description:In order to remove hexavalent chromium (Cr(vi)) efficiently and simplify the adsorbent preparation process, we employed a single step method to prepare a new biochar supported manganese sulfide material. The nanoscale MnS particles were highly soldered on the biochar support surface, and this adsorbent displayed the effective removal of Cr(vi) (98.15 mg L-1) via synergistic effect between adsorption and reduction/precipitation under weak acid conditions (pH = 5.0-6.0). The adsorption kinetic data were described well by the pseudo second-order kinetic model, suggesting that the reaction process was a chemisorption process. The adsorption isotherm data were described well by the Redlich-Peterson model, further suggesting that this reaction was a hybrid chemical reaction-sorption process. In addition, the Dubinin-Radushkevich isotherm model with 8.28, 8.57, and 12.91 kJ mol-1 adsorption energy also suggests that it was a chemisorption process. The simple and eco-friendly preparation process, low-cost, and the high removal efficiency could make it a promising material for the purification of Cr(vi)-contaminated wastewater.

| S-EPMC9072298 | biostudies-literature

Tridentate Phosphine Ligands Bearing Aza-Crown Ether Lariats.

Project description:Crown ethers are useful macrocycles that act as size-selective binding sites for alkali metals. These frameworks have been incorporated into a number of macromolecular assemblies that use simple cations as reporters and/or activity triggers. Incorporating crown ethers into secondary coordination sphere ligand frameworks for transition metal chemistry will lead to new potential methods for controlling bond formation steps, and routes that couple traditional ligand frameworks with these moieties are highly desirable. Herein we report the syntheses of a family of tridentate phosphine complexes bearing tethered aza-crown ethers (lariats) designed to modularize the variation of aza-crown size, lariat length, and distal phosphine substituents, followed by the synthesis and solid-state structures of Mo(III) complexes bearing cations in the pendent crown ethers.

| S-EPMC6027750 | biostudies-literature

Structure of a Hydrated Sulfonatotitanyl(IV) Complex in Aqueous Solution and the Dimethylsulfoxide Solvated Titanyl(IV) Ion in Solution and Solid State.

Project description:The coordination chemistry of oxotitanium(IV) or titanyl(IV), TiO2+, has been studied in solution by X-ray methods. The titanyl(IV) ion hydrolyzes easily in aqueous systems to solid titanium dioxide as long as it is not stabilized through complexation. In this study the structures of the hydrated bissulfatotitanyl(IV) complex and the dimethylsulfoxide (DMSO) solvated titanyl(IV) ions have been determined. In isolated monomeric titanyl complexes titanium(IV) binds strongly to a doubly bound oxo group at ca. 1.64 Å, to four ligands in the equatorial plane almost perpendicular to the Ti=O bond at ca. 2.02 Å, and there is one weakly bound ligand, trans to the Ti=O bond, at ca. 2.22 Å, for oxygen donor ligands; the O=Ti-Oeq bond angles are 95°-100°. The structure of the DMSO solvated titanyl(IV) ion in the solid state is maintained in DMSO solution.

| S-EPMC5321709 | biostudies-literature

Synthesis of an Alginate-Based Fe3O4-MnO2 Xerogel and Its Application for the Concurrent Elimination of Cr(VI) and Cd(II) from Aqueous Solution.

Project description:In this study, magnetite-manganese oxide (Fe3O4-MnO2) nanoparticles were synthesized and immobilized on alginate, producing a magnetite-manganese oxide xerogel (mMOX). This eco-friendly xerogel was used as an adsorbent of Cr(VI) and Cd(II). It was mesoporous and thermally stable, as determined by Brunauer-Emmett-Teller and thermogravimetric analysis. A scanning electron microscope coupled with an energy-dispersive X-ray system, Zetasizer, and attenuated total reflectance-Fourier transform infrared were used for characterization of adsorbents. The performance of the mMOX was investigated for the simultaneous adsorption of Cr(VI) and Cd(II) at different temperatures, pH values, contact times, initial concentrations of the adsorbate, and adsorbent doses. The developed xerogel (mMOX) showed high adsorption capacities of 3.86 mg/g for Cr(VI) and 3.95 mg/g for Cd(II) on 120 min of contact time with 5 ppm Cr(VI) and Cd(II) solution. The kinetic data fitted well with the pseudo-second order, while the Freundlich isotherm model was found to be fit for adsorption data. Thermodynamic study revealed the adsorption to be spontaneous and exothermic. The adsorbent showed useful application for real water samples by more than 75% uptake of Cr and Cd with low adsorption of Na, K, and Mg. The regeneration study indicated that the mMOX could be reused up to six cycles with more than 50% removal of Cr(VI) and Cd(II) ions from aqueous solution with minimal leaching of metal ions (Fe, Ca, Na, K, and Mn) into the solution.

| S-EPMC7906430 | biostudies-literature

Cleavage of Calcitic CaCO3 during Dissolution in Aqueous Solution.

Project description:Calcite cleavage was observed using a device to accelerate the formation and dissolution of calcitic CaCO3 by acidification in aqueous solutions. Scanning electron microscopy showed that crystals formed within 1 day and dissolution began at 3 days of aging. In the X-ray diffraction pattern, calcite was predominantly formed but an amorphous phase did not exist, even after 12 days of aging. In the diffraction pattern and lattice images obtained using a series of high-resolution transmission electron microscopy analyses, cleavages mainly occurred in the {101̅1} plane and some cleavages were observed through the {101̅4} plane.

| S-EPMC8444313 | biostudies-literature