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

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 Ξ±-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.
 [1] ;  [2]
  1. Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
  2. Idaho National Lab. (INL), Idaho Falls, ID (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 1477-9226; ICHBD9
Grant/Contract Number:
AC05-00OR22725; DE-AC09-08SR22470
Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Volume: 45; Journal Issue: 39; Journal ID: ISSN 1477-9226
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); SRS
Sponsoring Org:
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1328350