Prediction of Stability Constants for Novel Chelates Design in Minor Actinides Partitioning over Lanthanides Using Density Functional Theory Calculation
- 27 July 2021
- journal article
- research article
- Published by Oxford University Press (OUP) in Chemistry Letters
- Vol. 50 (10), 1765-1769
- https://doi.org/10.1246/cl.210402
Abstract
Density functional theory calculation is applied to predict the stability constants for Eu3+ and Am3+ complexes in aqueous solution for molecular modelling of novel separation agents for minor actinides over lanthanides. Logarithm of experimental stability constants correlates with calculated complex formation enthalpies with high reproducibility (R2 > 0.98). Prediction of stability constants of novel chelates is demonstrated and indicates a potential availability of the derivatives of diethylenetriaminepentaacetic acid type chelate in acidic condition and enhancement of Am3+ selectivity over Eu3+.Keywords
This publication has 51 references indexed in Scilit:
- Selectivity of bis-triazinyl bipyridine ligands for americium(iii) in Am/Eu separation by solvent extraction. Part 1. Quantum mechanical study on the structures of BTBP complexes and on the energy of the separationDalton Transactions, 2012
- Theoretical Examination of the Thermodynamic Factors in the Selective Extraction of Am3+ from Eu3+ by Dithiophosphinic AcidsInorganic Chemistry, 2011
- Chemistry of Diglycolamides: Promising Extractants for Actinide PartitioningChemical Reviews, 2011
- Selective Americium(III) Complexation by Dithiophosphinates: A Density Functional Theoretical Validation for Covalent Interactions Responsible for Unusual Separation Behavior from Trivalent LanthanidesInorganic Chemistry, 2011
- Thermodynamic, Spectroscopic, and Computational Studies of Lanthanide Complexation with Diethylenetriaminepentaacetic Acid: Temperature Effect and Coordination ModesInorganic Chemistry, 2011
- All-Electron Scalar Relativistic Basis Sets for the ActinidesJournal of Chemical Theory and Computation, 2011
- First-Principles Study of the Separation of AmIII/CmIII from EuIII with Cyanex301Inorganic Chemistry, 2010
- All-Electron Scalar Relativistic Basis Sets for the LanthanidesJournal of Chemical Theory and Computation, 2009
- Semiempirical hybrid density functional with perturbative second-order correlationThe Journal of Chemical Physics, 2006
- Observations on the rare earths—LXXV(1): The stabilities of diethylenetriaminepentaacetic acid chelatesJournal of Inorganic and Nuclear Chemistry, 1962