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Two tripodal amides obtained from nitrilotriacetic acid with -butyl and -octyl alkyl chains (HBNTA() and HONTA(), respectively) were studied for the extraction of Th(IV) ions from nitric acid medium. The effect of the diluent medium, i.e., -dodecane alone and a mixture of -dodecane and 1-decanol, onto aggregate formation were investigated using small angle neutron scattering (SANS) studies. In addition, the influence of the ligand structure, nitric acid, and Th(IV) loading onto ligand aggregation and third-phase formation tendency was discussed.The exist as monomers (: 6.0 Å; :7.4 Å) in the presence of 1-decanol, whereas forms dimers (:9.3 Å; does not dissolve in -dodecane) in the absence of 1-decanol. The aggregation number increases for both the ligands after HNO and Th(IV) loading. The maximum organic concentration (0.050 ± 0.004 M) of Th(IV) was reached without third-phase formation for 0.1 M dissolved in 20% isodecanol +80% -dodecane. The interaction of 1-decanol with and HNO/Th(IV) with amidic oxygens of results in shift of carbonyl stretching frequency, as shown by attenuated total reflectance-Fourier transform infrared (ATR-FTIR) studies. The structural and bonding information of the Th- complex were derived from the density functional theoretical (DFT) studies. The molecular dynamics (MD) simulations suggested that the aggregation behavior of the ligand in the present system is governed by the population of hydrogen bonds by phase modifier around the ligand molecules. Although the theoretical studies suggested higher Gibbs free energy of complexation for Th ions with than the extraction was found to be higher with the latter, possibly due to the higher lipophilicity and solubility of the Th- aggregate in the nonpolar media.
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http://dx.doi.org/10.1021/acs.langmuir.2c02394 | DOI Listing |
Mol Pharm
December 2024
Pharmaceutical Technology and Biopharmaceutics, Department of Pharmacy, Ludwig-Maximilians-Universität München, Butenandtstrasse 5-13, 81377 Munich, Germany.
There is still an insufficient understanding of how the characteristics of protein drugs are maintained in the solid state of lyophilizates, including aspects such as protein distances, local environment, and structural preservation. To this end, we evaluated protein folding and the molecules' nearest environment by electron paramagnetic resonance (EPR) spectroscopy. Double electron-electron resonance (DEER) probe distances of up to approximately 200 Å and is suitable to investigate protein folding, local concentration, and aggregation, whereas electron spin echo envelope modulation (ESEEM) allows the study of the near environment within approximately 10 Å of the spin label.
View Article and Find Full Text PDFBeilstein J Org Chem
December 2024
Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), CNRS-Université de Strasbourg (UMR 7504), F-67034 Strasbourg, France.
The high potential of non-covalent arene-fluoroarene intermolecular interactions in the design of liquid crystals lies in their ability to strongly promote self-assembly, improve the order and stability of the supramolecular mesophases, and enable tuneability of the optical and electronic properties, which can potentially be exploited for advanced applications in display technologies, photonic devices, sensors, and organic electronics. We recently successfully reported the straightforward synthesis of several mesogens containing four lateral aliphatic chains and derived from the classical triphenylene core self-assembling in columnar mesophases based on this paradigm. These mesogenic compounds were simply obtained in good yields by the nucleophilic substitution (SFAr) of various types of commercially available fluoroarenes with the electrophilic organolithium derivatives 2,2'-dilithio-4,4',5,5'-tetraalkoxy-1,1'-biphenyl (2Li- ).
View Article and Find Full Text PDFPublic Health Rep
December 2024
MGH Institute for Technology Assessment, Harvard Medical School, Boston, MA, USA.
Objectives: Yearly rolling aggregate trends or rates are commonly used to analyze trends in overdose deaths, but focusing on long-term trends can obscure short-term fluctuations (eg, daily spikes). We analyzed data on spikes in daily fatal overdoses and how various spike detection thresholds influence the identification of spikes.
Materials And Methods: We used a spike detection algorithm to identify spikes among 16 660 drug-related overdose deaths (from any drug) reported in Massachusetts' vital statistics from 2017 through 2023.
Chem Soc Rev
December 2024
Key Laboratory of Organic Integrated Circuits, Ministry of Education & Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China.
Organic semiconductor single crystals (OSSCs), which possess the inherent merits of long-range order, low defect density, high mobility, structural tunability and good flexibility, have garnered significant attention in the organic optoelectronic community. Past decades have witnessed the explosive growth of OSSCs. Despite numerous conceptual demonstrations, OSSCs remain in the early stages of implementation for applications that require high integration and multifunctionality.
View Article and Find Full Text PDFInt J Biol Macromol
December 2024
Department of Chemistry, Jashore University of Science and Technology, Jashore 7408, Bangladesh. Electronic address:
This study explores the interactions between pepsin and sodium dodecyl sulfate (SDS) using conductometric analysis and molecular docking to deepen our understanding of the role of pepsin. Conductometric studies were conducted to examine the micellization behavior of SDS in aqueous solutions of various sodium electrolytes (NaBr, Na₂SO₄, Na₃PO₄, and CH₃COONa) at temperatures ranging from 300.55 K to 320.
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