Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution
- Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
Using Density Functional Theory calculations in combination with explicit solvent and a continuum solvent model, this work sets out to understand the coordination environment and relevant thermodynamics of La(III)-lactate complexes. Calculations focus on the coordination modes for the complexes and changes in Gibbs free energy for complexation in solution. These results confirm that the α-hydroxyl group should be protonated, or at least hydrogen bonded to a water molecule, upon successive addition of the lactate ligand to the La(III) center using Bader's Atoms-in Molecules (AIM) approach. In addition, we present a straightforward method for predicting stability constants at the semi-quantitative level for La(III)-lactate complexes in solution. Furthermore, the proposed method could be particularly useful for prediction of lanthanide complex formation in various biochemical, environmental, and nuclear separations processes.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1328350
- Alternate ID(s):
- OSTI ID: 1353017
- Journal Information:
- Dalton Transactions, Journal Name: Dalton Transactions Journal Issue: 39 Vol. 45; ISSN 1477-9226; ISSN ICHBD9
- Publisher:
- Royal Society of ChemistryCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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