How does the solvation unveil AtO+ reactivity?

Journal of Physical Chemistry B

Volumn 117, Issue 17, 2013, Pages 5206-5211

  Ayed, Tahra ^a   Seydou, Mahamadou ^b   Réal, Florent ^c   Montavon, Gilles ^d   Galland, Nicolas ^a  

^a UNIVERSITÉ DE NANTES   (France)

^b UNIVERSITÉ PARIS DIDEROT   (France)

^c UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^d CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

INORGANIC COMPOUNDS; NUCLEAR MEDICINE;

CLOSED SHELLS; IMPLICIT SOLVATION MODELS; MOLECULAR IONS; QUANTUM CALCULATION; QUANTUM RULES; SOLVATION SHELL; SPECIFIC INTERACTION; WATER MOLECULE;

SOLVATION;

EID: 84877014790     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp401759p     Document Type: Review

References (33)

1. Wilbur, D. S. [211At]Astatine-Labeled Compound Stability: Issues with Released [211at]Astatide and Development of Labeling Reagents to Increase Stability Curr. Radiopharm. 2008, 1, 144-176
2. Vaidyanathan, G.; Zalutsky, M. R. Astatine Radiopharmaceuticals: Prospects and Problems Curr. Radiopharm. 2008, 1, 177-196
3. Champion, J.; Seydou, M.; Sabatie-Gogova, A.; Renault, E.; Montavon, G.; Galland, N. Assessment of an Effective Quasirelativistic Methodology Designed to Study Astatine Chemistry in Aqueous Solution Phys. Chem. Chem. Phys. 2011, 13, 14984-14992
4. Champion, J.; Sabatié-Gogova, A.; Bassal, F.; Ayed, T.; Alliot, C.; Galland, N.; Montavon, G. Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations J. Phys. Chem. A 2013, 117, 1983-1990
5. Champion, J.; Alliot, C.; Renault, E.; Mokili, B. M.; Cherel, M.; Galland, N.; Montavon, G. Astatine Standard Redox Potentials and Speciation in Acidic Medium J. Phys. Chem. A 2010, 114, 576-582
6. Wilbur, D. S.; Chyan, M.-K.; Nakamae, H.; Chen, Y.; Hamlin, D. K.; Santos, E. B.; Kornblit, B. T.; Sandmaier, B. M. Reagents for Astatination of Biomolecules. 6. An Intact Antibody Conjugated with a Maleimido- closo -Decaborate(2-) Reagent via Sulfhydryl Groups Had Considerably Higher Kidney Concentrations than the Same Antibody Conjugated with an Isothiocyanato- closo -Decaborate(2-) Reagent via Lysine Amines Bioconjugate Chem. 2012, 23, 409-420
7. Norseyev, Y. V.; Khalkin, V. A. The Stability Constants of Chloride Complexes of Monovalent Astatine in Nitric Acid Solution J. Inorg. Nucl. Chem. 1968, 30, 3239-3243
8. Fischer, S.; Dreyer, R.; Albrecht, S. Pseudohalogen Compounds of Astatine: Synthesis and Characterization of At/I/-Tricyanomethanide- and At/I/-Azide-Compounds J. Radioanal. Nucl. Chem. 1987, 117, 275-283
9. Champion, J.; Alliot, C.; Huclier, S.; Deniaud, D.; Asfari, Z.; Montavon, G. Determination of Stability Constants between Complexing Agents and At(I) and At(III) Species Present at Ultra-Trace Concentrations Inorg. Chim. Acta 2009, 362, 2654-2661
10. Waters, W. A. The Chemistry of Free Radicals; Clarendon press: Oxford, U.K., 1946.
11. Fridovich, I. In Molecular Mechanisms of Oxygen Activation; Hayaishi, O., Ed.; Academic Press: New York, 1974; pp 453-477.
12. Rota, J. B.; Knecht, S.; Fleig, T.; Ganyushin, D.; Saue, T.; Neese, F.; Bolvin, H. Zero Field Splitting of the Chalcogen Diatomics Using Relativistic Correlated Wave-Function Methods J. Chem. Phys. 2011, 135, 114106-114113
13. Straatsma, T. P.; Aprà, E.; Windus, T. L.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R. NWChem, A Computational Chemistry Package for Parallel Computers, version 5.1.1; Pacific Northwest National Laboratory: Richland, WA, 2008.
14. Choi, Y. J.; Lee, Y. S. Spin-Orbit Density Functional Theory Calculations for Heavy Metal Monohydrides J. Chem. Phys. 2003, 119, 2014-2019
15. Cho, W. K.; Choi, Y. J.; Lee, Y. S. Spin-Orbit Density Functional Theory Calculations for IX (X = F, Cl, Br and I) Molecules Mol. Phys. 2005, 103, 2117-2122
16. Pilmé, J.; Renault, E.; Ayed, T.; Montavon, G.; Galland, N. Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations J. Chem. Theory Comput. 2012, 8, 2985-2990
17. Zhao, Y.; Truhlar, D. G. 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 Theor. Chem. Acc. 2008, 120, 215-241
18. Jacquemin, D.; Perpète, E. A.; Ciofini, I.; Adamo, C. Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions J. Chem. Theory Comput. 2010, 6, 1532-1537
19. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. Systematically Convergent Basis Sets with Relativistic Pseudopotentials. II. Small-Core Pseudopotentials and Correlation Consistent Basis Sets for the Post-d Group 16-18 Elements J. Chem. Phys. 2003, 119, 11113-11123
20. Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
21. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
22. Bischoff, F. A.; Klopper, W. Second-order Electron-Correlation and Self-Consistent Spin-Orbit Treatment of Heavy Molecules at the Basis-Set Limit J. Chem. Phys. 2010, 132, 094108
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. Gaussian 09, revision A.02; Gaussian Inc.: Wallingford, CT, 2009.
24. Armbruster, M. K.; Weigend, F.; van Wuellen, C.; Klopper, W. Self-Consistent Treatment of Spin-Orbit Interactions with Efficient Hartree-Fock and Density Functional Methods Phys. Chem. Chem. Phys. 2008, 10, 1748-1756
25. Scalmani, G.; Frisch, M. J. A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation J. Chem. Theory Comput. 2012, 8, 2193-2196
26. TURBOMOLE, v6.3.1, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH; TURBOMOLE GmbH: Karlsruhe, Germany, 2011.
27. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, Structures, And Electronic Properties of Molecules in Solution with the C-PCM Solvation Model J. Comput. Chem. 2003, 24, 669-681
28. Barone, V.; Cossi, M.; Tomasi, J. A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model J. Chem. Phys. 1997, 107, 3210-3221
29. Takano, Y.; Houk, K. N. Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules J. Chem. Theory Comput. 2005, 1, 71-78
30. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models, 2 nd ed.; J. Wiley and Sons: Chichester, U.K., 2004.
31. Wilkinson, F.; Helman, W. P.; Ross, A. B. Rate Constants for the Decay and Reactions of the Lowest Electronically Excited Singlet State of Molecular Oxygen in Solution. An Expanded and Revised Compilation J. Phys. Chem. Ref. Data 1995, 24, 663-677
32. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. 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 J. Phys. Chem. B 2009, 113, 6378-6396
33. Wilbur, D. S.; Chyan, M.-K.; Hamlin, D. K.; Nguyen, H.; Vessella, R. L. Reagents for Astatination of Biomolecules. 5. Evaluation of Hydrazone Linkers in 211At- and 125I-Labeled closo -Decaborate(2-) Conjugates of Fab′ as a Means of Decreasing Kidney Retention Bioconjugate Chem. 2011, 22, 1089-1102