Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution

The structures and vibrational frequencies of UO2(H2O)4 2+ and UO2(H2O)5 2+ have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provid...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 110; no. 28; pp. 8840 - 8856
Main Authors Gutowski, Keith E, Dixon, David. A
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 20.07.2006
Subjects
AQUEOUS SOLUTIONS
DENSITY FUNCTIONAL METHOD
Environmental Molecular Sciences Laboratory
FREE ENERGY
HYDRATION
ISOMERIZATION
RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
REACTION HEAT
SOLVATION
URANYL COMPOUNDS
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Abstract The structures and vibrational frequencies of UO2(H2O)4 2+ and UO2(H2O)5 2+ have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provides the best results. Self-consistent reaction field calculations in the PCM and SCIPCM approximations predicted the free energy of the water exchange reaction, UO2(H2O)4 2+ + H2O ↔ UO2(H2O)5 2+. The calculated free energies of reaction are very sensitive to the choice of radii (O and H) and isodensity values in the PCM and SCIPCM models, respectively. Results consistent with the experimental HEXS value of −1.19 ± 0.42 kcal/mol (within 1−3 kcal/mol) are obtained with small cavities. The structures and vibrational frequencies of the clusters with second solvation shell waters:  UO2(H2O)4(H2O)8 2+, UO2(H2O)4(H2O)10 2+, UO2(H2O)4(H2O)11 2+, UO2(H2O)5(H2O)7 2+, and UO2(H2O)5(H2O)10 2+, were calculated and are in better agreement with experiment as compared to reactions involving only UO2(H2O)4 2+ and UO2(H2O)5 2+. The MP2 reaction energies for water exchange gave gas-phase results that agreed with experiment in the range −5.5 to +3.3 kcal/mol. The results were improved by inclusion of a standard PCM model with differences of −1.2 to +2.7 kcal/mol. Rearrangement reactions based on an intramolecular isomerization leading to a redistribution of water in the two shells provide good values in comparison to experiment with values of ΔG exchange from −2.2 to −0.5 kcal/mol so the inclusion of a second hydration sphere accounts for most solvation effects. Calculation of the free energy of solvation of the uranyl cation yielded an upper bound to the solvation energy of −410 ± 5 kcal/mol, consistent with the best experimental value of −421 ± 15 kcal/mol.
AbstractList The structures and vibrational frequencies of UO₂(H₂O)₄ ²⁺ and UO₂(H₂O)₅ ²⁺ have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provides the best results. Self-consistent reaction field calculations in the PCM and SCIPCM approximations predicted the free energy of the water exchange reaction, UO₂(H₂O)₄ ²⁺ + H₂O T UO₂(H₂O)₅ ²⁺. The calculated free energies of reaction are very sensitive to the choice of radii (O and H) and isodensity values in the PCM and SCIPCM models, respectively. Results consistent with the experimental HEXS value of -1.19 plus or minus 0.42 kcal/mol (within 1-3 kcal/mol) are obtained with small cavities. The structures and vibrational frequencies of the clusters with second solvation shell waters: UO₂2(H₂2O)₄(H₂2O)₈ ²⁺, UO₂(H₂O)₄(H₂O)sub10 ²⁺, UO₂(H₂O)₄(H₂O)sub11 ²⁺, UO₂(H₂O)₅- (H₂O)₇ ²⁺, and UO₂(H₂O)5(H₂O)sub10 ²⁺, were calculated and are in better agreement with experiment as compared to reactions involving only UO₂(H₂O)₄ ²⁺ and UO₂(H₂O)₅ ²⁺. The MP2 reaction energies for water exchange gave gas-phase results that agreed with experiment in the range -5.5 to +3.3 kcal/mol. The results were improved by inclusion of a standard PCM model with differences of -1.2 to +2.7 kcal/mol. Rearrangement reactions based on an intramolecular isomerization leading to a redistribution of water in the two shells provide good values in comparison to experiment with values of ΔGexchange from -2.2 to -0.5 kcal/mol so the inclusion of a second hydration sphere accounts for most solvation effects. Calculation of the free energy of solvation of the uranyl cation yielded an upper bound to the solvation energy of -410 plus or minus 5 kcal/mol, consistent with the best experimental value of -421 plus or minus 15 kcal/mol.
The structures and vibrational frequencies of UO2(H2O)4 2+ and UO2(H2O)5 2+ have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provides the best results. Self-consistent reaction field calculations in the PCM and SCIPCM approximations predicted the free energy of the water exchange reaction, UO2(H2O)4 2+ + H2O ↔ UO2(H2O)5 2+. The calculated free energies of reaction are very sensitive to the choice of radii (O and H) and isodensity values in the PCM and SCIPCM models, respectively. Results consistent with the experimental HEXS value of −1.19 ± 0.42 kcal/mol (within 1−3 kcal/mol) are obtained with small cavities. The structures and vibrational frequencies of the clusters with second solvation shell waters:  UO2(H2O)4(H2O)8 2+, UO2(H2O)4(H2O)10 2+, UO2(H2O)4(H2O)11 2+, UO2(H2O)5(H2O)7 2+, and UO2(H2O)5(H2O)10 2+, were calculated and are in better agreement with experiment as compared to reactions involving only UO2(H2O)4 2+ and UO2(H2O)5 2+. The MP2 reaction energies for water exchange gave gas-phase results that agreed with experiment in the range −5.5 to +3.3 kcal/mol. The results were improved by inclusion of a standard PCM model with differences of −1.2 to +2.7 kcal/mol. Rearrangement reactions based on an intramolecular isomerization leading to a redistribution of water in the two shells provide good values in comparison to experiment with values of ΔG exchange from −2.2 to −0.5 kcal/mol so the inclusion of a second hydration sphere accounts for most solvation effects. Calculation of the free energy of solvation of the uranyl cation yielded an upper bound to the solvation energy of −410 ± 5 kcal/mol, consistent with the best experimental value of −421 ± 15 kcal/mol.
The structures and vibrational frequencies of UO2(H2O)4(2+) and UO2(H2O)5(2+) have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provides the best results. Self-consistent reaction field calculations in the PCM and SCIPCM approximations predicted the free energy of the water exchange reaction, UO2(H2O)4(2+) + H2O <--> UO2(H2O)5(2+). The calculated free energies of reaction are very sensitive to the choice of radii (O and H) and isodensity values in the PCM and SCIPCM models, respectively. Results consistent with the experimental HEXS value of -1.19 +/- 0.42 kcal/mol (within 1-3 kcal/mol) are obtained with small cavities. The structures and vibrational frequencies of the clusters with second solvation shell waters: UO2(H2O)4(H2O)8(2+), UO2(H2O)4(H2O)10(2+), UO2(H2O)4(H2O)11(2+), UO2(H2O)5(H2O)7(2+), and UO2(H2O)5(H2O)10(2+), were calculated and are in better agreement with experiment as compared to reactions involving only UO2(H2O)4(2+) and UO2(H2O)5(2+). The MP2 reaction energies for water exchange gave gas-phase results that agreed with experiment in the range -5.5 to +3.3 kcal/mol. The results were improved by inclusion of a standard PCM model with differences of -1.2 to +2.7 kcal/mol. Rearrangement reactions based on an intramolecular isomerization leading to a redistribution of water in the two shells provide good values in comparison to experiment with values of Delta G(exchange) from -2.2 to -0.5 kcal/mol so the inclusion of a second hydration sphere accounts for most solvation effects. Calculation of the free energy of solvation of the uranyl cation yielded an upper bound to the solvation energy of -410 +/- 5 kcal/mol, consistent with the best experimental value of -421 +/- 15 kcal/mol.
The structures and vibrational frequencies of UO2(H2O)4(2+) and UO2(H2O)5(2+) have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provides the best results. Self-consistent reaction field calculations in the PCM and SCIPCM approximations predicted the free energy of the water exchange reaction, UO2(H2O)4(2+) + H2O <--> UO2(H2O)5(2+). The calculated free energies of reaction are very sensitive to the choice of radii (O and H) and isodensity values in the PCM and SCIPCM models, respectively. Results consistent with the experimental HEXS value of -1.19 +/- 0.42 kcal/mol (within 1-3 kcal/mol) are obtained with small cavities. The structures and vibrational frequencies of the clusters with second solvation shell waters: UO2(H2O)4(H2O)8(2+), UO2(H2O)4(H2O)10(2+), UO2(H2O)4(H2O)11(2+), UO2(H2O)5(H2O)7(2+), and UO2(H2O)5(H2O)10(2+), were calculated and are in better agreement with experiment as compared to reactions involving only UO2(H2O)4(2+) and UO2(H2O)5(2+). The MP2 reaction energies for water exchange gave gas-phase results that agreed with experiment in the range -5.5 to +3.3 kcal/mol. The results were improved by inclusion of a standard PCM model with differences of -1.2 to +2.7 kcal/mol. Rearrangement reactions based on an intramolecular isomerization leading to a redistribution of water in the two shells provide good values in comparison to experiment with values of Delta G(exchange) from -2.2 to -0.5 kcal/mol so the inclusion of a second hydration sphere accounts for most solvation effects. Calculation of the free energy of solvation of the uranyl cation yielded an upper bound to the solvation energy of -410 +/- 5 kcal/mol, consistent with the best experimental value of -421 +/- 15 kcal/mol.The structures and vibrational frequencies of UO2(H2O)4(2+) and UO2(H2O)5(2+) have been calculated using density functional theory and are in reasonable agreement with experiment. The energies of various reactions were calculated at the density functional theory (DFT) and MP2 levels; the latter provides the best results. Self-consistent reaction field calculations in the PCM and SCIPCM approximations predicted the free energy of the water exchange reaction, UO2(H2O)4(2+) + H2O <--> UO2(H2O)5(2+). The calculated free energies of reaction are very sensitive to the choice of radii (O and H) and isodensity values in the PCM and SCIPCM models, respectively. Results consistent with the experimental HEXS value of -1.19 +/- 0.42 kcal/mol (within 1-3 kcal/mol) are obtained with small cavities. The structures and vibrational frequencies of the clusters with second solvation shell waters: UO2(H2O)4(H2O)8(2+), UO2(H2O)4(H2O)10(2+), UO2(H2O)4(H2O)11(2+), UO2(H2O)5(H2O)7(2+), and UO2(H2O)5(H2O)10(2+), were calculated and are in better agreement with experiment as compared to reactions involving only UO2(H2O)4(2+) and UO2(H2O)5(2+). The MP2 reaction energies for water exchange gave gas-phase results that agreed with experiment in the range -5.5 to +3.3 kcal/mol. The results were improved by inclusion of a standard PCM model with differences of -1.2 to +2.7 kcal/mol. Rearrangement reactions based on an intramolecular isomerization leading to a redistribution of water in the two shells provide good values in comparison to experiment with values of Delta G(exchange) from -2.2 to -0.5 kcal/mol so the inclusion of a second hydration sphere accounts for most solvation effects. Calculation of the free energy of solvation of the uranyl cation yielded an upper bound to the solvation energy of -410 +/- 5 kcal/mol, consistent with the best experimental value of -421 +/- 15 kcal/mol.
Author Dixon, David. A
Gutowski, Keith E
Author_xml – sequence: 1
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  surname: Gutowski
  fullname: Gutowski, Keith E
– sequence: 2
  givenname: David. A
  surname: Dixon
  fullname: Dixon, David. A
BackLink https://www.ncbi.nlm.nih.gov/pubmed/16836448$$D View this record in MEDLINE/PubMed
https://www.osti.gov/biblio/921590$$D View this record in Osti.gov
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ContentType Journal Article
Copyright Copyright © 2006 American Chemical Society
Copyright_xml – notice: Copyright © 2006 American Chemical Society
CorporateAuthor Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
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Snippet The structures and vibrational frequencies of UO2(H2O)4 2+ and UO2(H2O)5 2+ have been calculated using density functional theory and are in reasonable...
The structures and vibrational frequencies of UO2(H2O)4(2+) and UO2(H2O)5(2+) have been calculated using density functional theory and are in reasonable...
The structures and vibrational frequencies of UO₂(H₂O)₄ ²⁺ and UO₂(H₂O)₅ ²⁺ have been calculated using density functional theory and are in reasonable...
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SubjectTerms AQUEOUS SOLUTIONS
DENSITY FUNCTIONAL METHOD
Environmental Molecular Sciences Laboratory
FREE ENERGY
HYDRATION
ISOMERIZATION
RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
REACTION HEAT
SOLVATION
URANYL COMPOUNDS
Title Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution
URI http://dx.doi.org/10.1021/jp061851h
https://api.istex.fr/ark:/67375/TPS-N3BZ4MTC-8/fulltext.pdf
https://www.ncbi.nlm.nih.gov/pubmed/16836448
https://www.proquest.com/docview/68638160
https://www.osti.gov/biblio/921590
Volume 110
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