DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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); Savannah River Site (SRS), Aiken, SC (United States)
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:
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. https://doi.org/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. https://doi.org/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 = {},
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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Prediction of formation constants of metal–ammonia complexes in aqueous solution using density functional theory calculations
journal, January 2004

  • Hancock, Robert D.; Bartolotti, Libero J.
  • Chem. Commun., Issue 5
  • DOI: 10.1039/B312518C

Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory
journal, March 2015


Density Functionals with Broad Applicability in Chemistry
journal, February 2008

  • Zhao, Yan; Truhlar, Donald G.
  • Accounts of Chemical Research, Vol. 41, Issue 2
  • DOI: 10.1021/ar700111a

Evaluation of CM5 Charges for Condensed-Phase Modeling
journal, April 2014

  • Vilseck, Jonah Z.; Tirado-Rives, Julian; Jorgensen, William L.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 7
  • DOI: 10.1021/ct500016d

Predicting the Stability Constants of Metal-Ion Complexes from First Principles
journal, September 2013

  • Gutten, Ondrej; Rulíšek, Lubomír
  • Inorganic Chemistry, Vol. 52, Issue 18
  • DOI: 10.1021/ic401037x

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

  • Varadwaj, Pradeep R.; Cukrowski, Ignacy; Marques, Helder M.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 42
  • DOI: 10.1021/jp803961s

Theoretical insights into covalency driven f element separations
journal, January 2013

  • Roy, Lindsay E.; Bridges, Nicholas J.; Martin, Leigh R.
  • Dalton Trans., Vol. 42, Issue 7
  • DOI: 10.1039/C2DT31485A

Hydrogen Bridges in Crystal Engineering:  Interactions without Borders
journal, July 2002

  • Desiraju, Gautam R.
  • Accounts of Chemical Research, Vol. 35, Issue 7
  • DOI: 10.1021/ar010054t

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models
journal, August 2008

  • Bryantsev, Vyacheslav S.; Diallo, Mamadou S.; Goddard III, William A.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 32
  • DOI: 10.1021/jp802665d

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics
journal, January 2015

  • Antony, Jens; Sure, Rebecca; Grimme, Stefan
  • Chemical Communications, Vol. 51, Issue 10
  • DOI: 10.1039/C4CC06722C

How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity
journal, January 2015

  • Gutten, Ondrej; Rulíšek, Lubomír
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 22
  • DOI: 10.1039/C4CP04876H

Quantum Mechanical Continuum Solvation Models
journal, August 2005

  • Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
  • Chemical Reviews, Vol. 105, Issue 8
  • DOI: 10.1021/cr9904009

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

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?
journal, June 2009

  • Roy, Lindsay E.; Jakubikova, Elena; Guthrie, M. Graham
  • The Journal of Physical Chemistry A, Vol. 113, Issue 24
  • DOI: 10.1021/jp811388w

Americium( iii ) and europium( iii ) complex formation with lactate at elevated temperatures studied by spectroscopy and quantum chemical calculations
journal, January 2014

  • Barkleit, Astrid; Kretzschmar, Jerome; Tsushima, Satoru
  • Dalton Trans., Vol. 43, Issue 29
  • DOI: 10.1039/C4DT00440J

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

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

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


Works referencing / citing this record:

A chiral lactate reporter based on total and circularly polarized Tb( iii ) luminescence
journal, January 2018

  • Leonzio, Marco; Melchior, Andrea; Faura, Georgina
  • New Journal of Chemistry, Vol. 42, Issue 10
  • DOI: 10.1039/c7nj04640e