A Scalar Relativistic DFT Study on the Complexation Behavior and Selective Separation of Th(IV)/U(VI) With Four Amide Ligands Containing N‐Heterocycles
Sign Up to like & getrecommendations! Published in 2025 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.70131
Abstract: Achieving efficient separation of thorium and uranium is one of the main technical challenges for the nuclear fuel cycle of thorium‐based molten salt reactors. In this work, the scalar relativistic density functional theory (DFT) calculations… read more here.
Keywords: scalar relativistic; separation; amide ligands; complexation ... See more keywords
Enhanced adhesion force based on microphase separation induced by complexation of ferric ions and polyurethane matrix
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Polymer Science"
DOI: 10.1002/app.46069
Abstract: Waterborne polyurethane elastomer (WPU) has been widely used as a glue, but it still has some drawbacks, including a long cure time and weak adhesive force. In order to overcome these drawbacks, a new composite… read more here.
Keywords: strength; complexation; force; microphase separation ... See more keywords
Synthesis of modular desferrioxamine analogues and evaluation of zwitterionic derivatives for zirconium complexation.
Sign Up to like & getrecommendations! Published in 2023 at "ChemMedChem"
DOI: 10.1002/cmdc.202300112
Abstract: The natural siderophore desferrioxamine B (DFOB) has been used for targeted PET imaging with 89Zr before. However, Zr-DFOB has a limited stability and a number of derivatives have been developed with improved chelation properties for… read more here.
Keywords: complexation; synthesis; stability; desferrioxamine ... See more keywords
Elucidating the High Affinity Copper(II) Complexation by the Iron Chelator Deferasirox Provides Therapeutic and Toxicity Insight
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DOI: 10.1002/cmdc.202400937
Abstract: Tinoco A‐Team Deferasirox (Def), an orally administered iron‐chelating drug, has drawn significant interest in repurposing for anticancer application due to the elevated Fe demand by cancer cells. But there are also concerns about its severe… read more here.
Keywords: spectroscopy; iron; complexation; toxicity ... See more keywords
Combining the Best of Two Chelating Titans: A Hydroxypyridinone-Decorated Macrocyclic Ligand for Efficient and Concomitant Complexation and Sensitized Luminescence of f-Elements.
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DOI: 10.1002/cplu.202100083
Abstract: An ideal chelator for f-elements features rapid kinetics of complexation, high thermodynamic stability, and slow kinetics of dissociation. Here we present the facile synthesis of a macrocyclic ligand bearing four 1-hydroxy-2-pyridinone units linked to a… read more here.
Keywords: macrocyclic ligand; best two; combining best; two chelating ... See more keywords
Effect of Soft Preheating of Bovine Serum Albumin on the Complexation with Oligochitosan: Structure and Conformation of BSA in the Complex.
Sign Up to like & getrecommendations! Published in 2023 at "Macromolecular bioscience"
DOI: 10.1002/mabi.202300088
Abstract: Phase analysis, spectroscopic and light scattering methods are applied to investigate the peculiarities of the interaction of oligochitosan (OCHI) with native and preheated BSA as well as the conformational and structural changes of BSA in… read more here.
Keywords: soft preheating; structure; complexation; preheating bovine ... See more keywords
Cylindrical Zwitterionic Particles via Interpolyelectrolyte Complexation on Molecular Polymer Brushes.
Sign Up to like & getrecommendations! Published in 2020 at "Macromolecular rapid communications"
DOI: 10.1002/marc.202000401
Abstract: The fabrication of macromolecular architectures with high aspect ratio and well-defined internal and external morphologies remains a challenge. The combination of template chemistry and self-assembly concepts to construct peculiar polymer architectures via a bottom-up approach… read more here.
Keywords: via interpolyelectrolyte; interpolyelectrolyte complexation; complexation; polymer ... See more keywords
Surface Sorption Site and Complexation Structure of Ca2+ at the Goethite–Water Interface: A Molecular Dynamics Simulation and Quantitative XANES Analysis
Sign Up to like & getrecommendations! Published in 2019 at "Bulletin of Environmental Contamination and Toxicology"
DOI: 10.1007/s00128-019-02641-x
Abstract: The molecular-level surface complexation structure of Ca2+ at the goethite/water interface remains unclear. We investigated the sorption of Ca2+ on the surfaces of goethite using classical molecular dynamics (MD) simulations and Ca K-edge X-ray absorption… read more here.
Keywords: water interface; surface; complexation; goethite water ... See more keywords
Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2481-7
Abstract: Complexation with a metal ion of an organic molecule containing one or more intramolecular hydrogen bonds (IHBs) influences the characteristics of the IHBs. These influences are here investigated computationally for the complexes of selected antioxidant… read more here.
Keywords: complexation metal; hydrogen bonds; intramolecular hydrogen; complexation ... See more keywords
3D molecular fragment descriptors for structure–property modeling: predicting the free energies for the complexation between antipodal guests and β-cyclodextrins
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Inclusion Phenomena and Macrocyclic Chemistry"
DOI: 10.1007/s10847-017-0739-z
Abstract: We report new 3D fragment descriptors to model parameters and properties of stereoisomeric molecules and conformers. New 3D fragment descriptors have been applied to discriminate between stereoisomers in predictive QSPR modeling of the standard free… read more here.
Keywords: property modeling; descriptors structure; molecular fragment; complexation ... See more keywords
Solvent effect on complexation reactions
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Inclusion Phenomena and Macrocyclic Chemistry"
DOI: 10.1007/s10847-017-0759-8
Abstract: The solvent nature plays a critical role in stabilizing the complexation process. Several models were used for describing the solvent–solute interactions in complex reactions. One form of such interactions is classical Lewis type donor–acceptor interactions.… read more here.
Keywords: nickel ion; solvent effect; complexation;