Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study

文献情報

出版日 2010-12-16

DOI 10.1039/C0CP01975E

インパクトファクター 3.676

著者

G. Benay, R. Schurhammer, G. Wipff

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要旨

BTBPs represent an important class of tetradentate heterocyclic ligands with N-donor binding sites that have been recently developed to separate trivalent actinides from lanthanides. We first investigate by QM calculations the conformational properties, basicity and complexation energies with Eu(NO3)3, comparing BTBP derivatives with alkyl substituents on the pyridinyl or triazinyl moieties to their conformationally cis-locked BTPhen analogues. The latter, preorganized for protonation and complexation, are found to be more basic and to afford more stable complexes. We next explore the interfacial behavior of CyMe4BTBP in its neutral versus protonated states and of 1 ∶ 1 Eu(NO3)3(CyMe4BTBP) complexes at the aqueous interface with an octanol–hexane mixture. The neutral BTBP ligand displays no visible surface activity, whereas protonated and complexed ligands are surface active. Taken together, the QM and MD results suggest that EuIII extraction by BTBPs occurs at the interface, via the protonated form of the ligand in acidic conditions, explaining why the extraction kinetics is slow and why BTPhen ligands are more efficient than BTBPs.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study

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Physical Chemistry Chemical Physics

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