Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution

Roy, Lindsay E.; Martin, Leigh R.

doi:10.1039/C5DT03385C

Title: Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution

Journal Article · 11 September 2016 · Dalton Transactions

DOI: https://doi.org/10.1039/C5DT03385C · OSTI ID:1328350

Roy, Lindsay E. ^[1]; Martin, Leigh R. ^[2]

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.

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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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