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

Abstract

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.

Authors:
 [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:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); SRS
Sponsoring Org.:
USDOE
OSTI Identifier:
1328350
Alternate Identifier(s):
OSTI ID: 1353017
Report Number(s):
SRNL-L3100-2016-00063
Journal ID: ISSN 1477-9226; ICHBD9
Grant/Contract Number:  
AC05-00OR22725; AC09-08SR22470
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Volume: 45; Journal Issue: 39; Journal ID: ISSN 1477-9226
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Roy, Lindsay E., and Martin, Leigh R. Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution. United States: N. p., 2016. Web. doi:10.1039/C5DT03385C.
Roy, Lindsay E., & Martin, Leigh R. Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution. United States. doi:10.1039/C5DT03385C.
Roy, Lindsay E., and Martin, Leigh R. Mon . "Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution". United States. doi:10.1039/C5DT03385C. https://www.osti.gov/servlets/purl/1328350.
@article{osti_1328350,
title = {Theoretical prediction of coordination environments and stability constants of lanthanum lactate complexes in solution},
author = {Roy, Lindsay E. and Martin, Leigh R.},
abstractNote = {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.},
doi = {10.1039/C5DT03385C},
journal = {Dalton Transactions},
number = 39,
volume = 45,
place = {United States},
year = {Mon Sep 12 00:00:00 EDT 2016},
month = {Mon Sep 12 00:00:00 EDT 2016}
}

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Cited by: 2 works
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Works referenced in this record:

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
journal, May 2009

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396
  • DOI: 10.1021/jp810292n