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Updated: Jun 6, 2026

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain

Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain

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

G Benay¹, R Schurhammer, G Wipff

¹Laboratoire MSM, UMR CNRS 7177, Institut de Chimie, 4 rue B. Pascal, 67000 Strasbourg, France.

Physical Chemistry Chemical Physics : PCCP

|December 17, 2010

Summary

This summary is machine-generated.

Bis-triazinyl pyridines (BTBPs) and their analogues are explored for separating actinides from lanthanides. Cis-locked BTPhen ligands show higher basicity and form more stable complexes than BTBPs, impacting extraction efficiency.

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Chemical Synthesis of Porous Barium Titanate Thin Film and Thermal Stabilization of Ferroelectric Phase by Porosity-Induced Strain

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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Published on: August 2, 2012

Area of Science:

Coordination Chemistry
Nuclear Fuel Cycle Chemistry
Separation Science

Background:

Tetradentate heterocyclic ligands, specifically bis-triazinyl pyridines (BTBPs), are crucial for separating trivalent actinides from lanthanides.
Understanding ligand behavior, including conformational properties and complexation, is key to optimizing separation processes.

Purpose of the Study:

To investigate the conformational properties, basicity, and complexation energies of BTBP derivatives and their analogues (BTPhen) with Eu(III).
To explore the interfacial behavior of a specific BTBP derivative (CyMe(4)BTBP) in its neutral and protonated states at the aqueous-organic interface.
To elucidate the mechanism of Eu(III) extraction by BTBPs and compare their efficiency with BTPhen ligands.

Main Methods:

Quantum mechanics (QM) calculations were employed to study conformational properties, basicity, and complexation energies.
Molecular dynamics (MD) simulations were used to investigate interfacial behavior at the aqueous-organic interface.
Comparison of BTBP derivatives with alkyl substituents to cis-locked BTPhen analogues.

Main Results:

Cis-locked BTPhen analogues exhibit higher basicity and form more stable complexes with Eu(III) compared to BTBP derivatives.
The neutral BTBP ligand shows no surface activity, while protonated and complexed forms are surface-active.
Eu(III) extraction by BTBPs occurs at the interface via the protonated ligand under acidic conditions.

Conclusions:

The preorganization of BTPhen ligands contributes to their superior performance in complexation and extraction.
The interfacial complexation mechanism explains the slow extraction kinetics observed with BTBPs.
BTPhen ligands are more efficient extractants than BTBPs for trivalent actinides and lanthanides separation.