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 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]
- Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
- Idaho National Lab. (INL), Idaho Falls, ID (United States)
- Publication Date:
- Report Number(s):
- SRNL-L3100-2016-00063
Journal ID: ISSN 1477-9226; ICHBD9
- Grant/Contract Number:
- AC05-00OR22725; AC09-08SR22470
- Type:
- 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
- Research Org:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); SRS
- Sponsoring Org:
- USDOE
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
- OSTI Identifier:
- 1328350
- Alternate Identifier(s):
- OSTI ID: 1353017
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.,
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.. 2016.
"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 = {2016},
month = {9}
}
- Free Publicly Accessible Full Text
-
Accepted Manuscript (DOE)
- Publisher's Version of Record
- https://doi.org/10.1039/C5DT03385C
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
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