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

Journal Article · · Dalton Transactions
DOI:https://doi.org/10.1039/C5DT03385C· OSTI ID:1328350
 [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)
+ Show Author Affiliations

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Savannah River Site (SRS), Aiken, SC (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-00OR22725; AC09-08SR22470
OSTI ID:
1328350
Alternate ID(s):
OSTI ID: 1353017
Report Number(s):
SRNL-L3100-2016-00063; ICHBD9
Journal Information:
Dalton Transactions, Vol. 45, Issue 39; ISSN 1477-9226
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

References (22)

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Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory journal March 2015
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals journal July 2007
Density Functionals with Broad Applicability in Chemistry journal February 2008
Evaluation of CM5 Charges for Condensed-Phase Modeling journal April 2014
Predicting the Stability Constants of Metal-Ion Complexes from First Principles journal September 2013
DFT-UX3LYP Studies on the Coordination Chemistry of Ni 2+ . Part 1: Six Coordinate [Ni(NH 3 ) n (H 2 O) 6− n ] 2+ Complexes journal October 2008
Theoretical insights into covalency driven f element separations journal January 2013
Hydrogen Bridges in Crystal Engineering:  Interactions without Borders journal July 2002
Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models journal August 2008
Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics journal January 2015
Complexation of Lactate with Neodymium(III) and Europium(III) at Variable Temperatures: Studies by Potentiometry, Microcalorimetry, Optical Absorption, and Luminescence Spectroscopy journal November 2010
How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity journal January 2015
Quantum Mechanical Continuum Solvation Models journal August 2005
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
  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 18, p. 6378-6396 https://doi.org/10.1021/jp810292n
journal May 2009
Density Functional Theory-Based Prediction of the Formation Constants of Complexes of Ammonia in Aqueous Solution:  Indications of the Role of Relativistic Effects in the Solution Chemistry of Gold(I) journal October 2005
Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods? journal June 2009
Americium( iii ) and europium( iii ) complex formation with lactate at elevated temperatures studied by spectroscopy and quantum chemical calculations journal January 2014
The pyridyl group in ligand design for selective metal ion complexation and sensing journal January 2013
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Actinide speciation in relation to biological processes journal November 2006
A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution journal February 2013

Cited By (2)

A chiral lactate reporter based on total and circularly polarized Tb( iii ) luminescence journal January 2018
A Rapid Surface-Enhanced Raman Scattering (SERS) Method for Pb2+ Detection Using L-Cysteine-Modified Ag-Coated Au Nanoparticles with Core–Shell Nanostructure journal November 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY