Addition of H 2O and O 2 to acetone and dimethylsulfoxide ligated uranyl(V) dioxocations

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2350-2358

  Leavitt, Christopher M ^a   Bryantsev, Vyacheslav S ^b   De Jong, Wibe A ^c   Diallo, Mamadou S ^b   Goddard, William A ^a   Groenewold, Gary S ^d   Van Stipdonk, Michael J ^a  

^a WICHITA STATE UNIVERSITY   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d IDAHO NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALOGOUS COMPLEXES; CHARGE DONATIONS; CO-ORDINATING LIGANDS; COLLISION-INDUCED DISSOCIATIONS; DENSITY FUNCTION THEORY CALCULATIONS; DIMETHYL-SULFOXIDE; DIOXYGEN; DONOR LIGANDS; GAS-PHASE COMPLEXES; ION INTENSITIES; ION STORAGES; ION TRAP-MASS SPECTROMETRIES; ION-TRAP MASS SPECTROMETERS; RATE MEASUREMENTS; RELATIVE ENERGIES;

ACETONE; ADDITION REACTIONS; ASSOCIATION REACTIONS; ELECTROSPRAY IONIZATION; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; IONIZATION OF GASES; IONS; MASS SPECTROMETERS; MASS SPECTROMETRY; METAL COMPLEXES; PROBABILITY DENSITY FUNCTION; REACTION RATES; URANIUM;

LIGANDS;

EID: 64349102739     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp807651c     Document Type: Article

References (48)

1. Greenwood, N. N.; Earshaw, A. Chemistry of the Elements, 2nd ed.; Butterworth Heinemann: Oxford, Great Britain, 1997; p 1250.
2. Shulz, W. W.; Navratil, J. D. Science and Technology ofTributyl Phosphate; CRC Press: Boca Raton, FL, 1984.
3. Morse, J. W.; Choppin, G. R. Rev. Aquatic Sci.1991, 4 (1), 1-22.
4. Silva, R. J.; Nitsche, H. Radiochim. Acta 1995, 70/71, 377-396.
5. Brookins, D. G. Geochemical Aspects of Radioactive Waste Disposal; Springer-Verlag: New York, 1984.
6. Choppin, G. R.; Rizkalla, E. N. Solution Chemistry ofActinides and Lanthanides. In Handbook on the Physics and Chemistry of Rare Earths; Gschneider, J. K. A., Eyring, L., Choppin, G. R., Lander, G. H., Eds.; North- Holland: Amsterdam, 1994; Vol. 18, Lanthanides/Actinides: Chemistry, pp 559-590.
7. Rizkalla, E. N.; Choppin, G. R., Solution Chemistry of Actinides and Lanthanides. In Handbook on the Physics and Chemistry of Rare Earths; Gschneider, J. K. A., Eyring, L., Choppin, G. R., Lander, G. H., Eds.; North- Holland: Amsterdam, 1994; Vol. 18,Lanthanides/Actinides: Chemistry, pp 529-558.
8. Armentrout, P. B.; Beauchamp, J. L. Chem. Phys.1980, 50 (1), 27-36.
9. Cornehl, H. H.; Heinemann, C.; Marcalo, J.; deMatos, A. P.; Schwarz, H. Angew. Chem., Int. Ed. Engl.1996, 35, 891-894.
10. Gibson, J. K.; Haire, R. G.; Santos, M.; Marciialo, J.; Pieres de Matos, A. J. Phys. Chem. A 2005, 109, 2768-2781.
11. Kubatko, K.-A. H.; Helean, K. B.; Navrotsky, A.; Burns, P. C. Science 2003, 302, 1191-1193.
12. Bhattacharjee, M.; Chaudhuri, M. K.; Purkayastha, R. N. D. Inorg. Chem.1986, 25, 2354-2357.
13. Charpin, P. P.; Folcher, G.; Lance, M.; Vigner, N. E. D. Acta Crystallogr.1985, C41, 1302-1305.
14. Rose, D.; Chang, Y.-D.; Chen, Q.; Zubleta, J. Inorg. Chem.1994, 33, 5167-5168.
15. Thuery, P.; Masci, B. Supramol. Chem.2003, 15, 95-99.
16. Thuery, P.; Nierlich, M.; Baldwin, B. W.; Komatsuzaki, N.; Hirose, T. J. Chem. Soc., Dalton Trans.1999, 1047-1048.
17. Westland, A. D.; Tarafder, M. T. H. Inorg. Chem.1981, 20, 3992-3995.
18. Van Stipdonk, M.; Anbalagan, V.; Chien, W.; Gresham, G.; Groenewold, G.; Hanna, D. J. Am. Soc. Mass Spectrom.2003, 14, 1205.
19. Chien, W.; Anbalagan, V.; Zandler, M.; Hanna, D.; Van Stipdonk, M.; Gresham, G.; Groenewold, G. J. Am. Soc. Mass Spectrom.2004, 15, 777.
20. Groenewold, G. S.; Van Stipdonk, M. J.; Gresham, G. L.; Chien, W.; Bulleigh, K.; Howard, A. J. Mass Spectrom.2004, 39, 752.
21. Van Stipdonk, M. J.; Chien, W.; Angalaban, V.; Bulleigh, K.; Hanna, D.; Groenewold, G. S. J. Phys. Chem. A 2004, 108, 10448.
22. Van Stipdonk, M. J.; Chien, W.; Bulleigh, K.; Wu, Q.; Groenewold, G. S. J. Phys. Chem. A 2006, 110, 959-970.
23. Groenewold, G. S.; Cossel, K. C.; Gresham, G. L.; Gianotto, A. K.; Appelhans, A. D.; Olson, J. E.; Van Stipdonk, M. J.; Chien, W. J. Am. Chem. Soc.2006, 128, 3075-3084.
24. Bryantsev, V. S.; de Jong, W. A.; Cossel, K. C.; Diallo, M. S.; Goddard III, W. A.; Groenewold, G. S.; Chein, W.; Van Stipdonk, M. J. J. Phys. Chem. A 2008, 112 (26), 5777-5780.
25. Zahnley, T.; Macey, R.; Oster, G. BerkeleyMadonna, version 8.0.1; University of California: Berkeley, CA, 2003.
26. Flowers, B. H. Numerical Methods in C ++, 2nd ed.; Oxford University Press: New York, 2000.
27. Becke, A. D. Phys. Rev A 1988, 38, 3098.
28. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev.B 1988, 37, 785.
29. Zhao, Y.; Truhlar, D. G. J. Chem. Phys.2006, 125, 194101.
30. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc.2008, 120, 215.
31. Purvis, G. D., III.; Bartlett, R. J. J. Chem. Phys.1982, 76, 1910.
32. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett.1989, 157, 479.
33. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys.1993, 98, 8718-8733.
34. Kusle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys.1994, 100, 7535.
35. Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Hammond, J.; Nichols, P.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.-D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Wu, Q.; Van Voorhis, T.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, Version 5.1; Pacific Northwest National Laboratory: Richland, WA, 2007; pp 99352-0999.
36. Su, T.; Bowers, M. T. J. Am. Chem. Soc.1973, 95, 7609-7610.
37. Su, T.; Bowers, M. T. J. Am. Chem. Soc.1973, 95, 7611-7613.
38. Su, T.; Bowers, M. T. Int. J. Mass Spectrom. Ion Phys 1973, 12, 347-356.
39. Su, T.; Chesnavich, M. J. J. Chem. Phys.1982, 76, 5183-5185.
40. Gresham, G. L.; Gianotto, A. K.; Harrington, P. d.B.; Cao, L.; Scott, J. R.; Olson, J. E.; Appelhans, A. D.; Van Stipdonk, M. J.; Groenewold, G. S. J. Phys. Chem. A 2003, 107, 8530-8538.
41. Perdew, J. P.; Burke, K.; Emzerhof, M. Phys. Rev. Lett.1996, 77, 3865.
42. Perdew, J. P.; Wang, Y. Phys Rev.B1992, 46, 12947.
43. Hay, P. J.; Martin, R. L.; Schreckenbach, G. J. Phys. Chem. A 2000, 104, 6259.
44. Vallet, V.; Maron, L.; Schimmelpfennig, B.; Leininger, T.; Teichteil, C.; Gropen, O.; Grenthe, I.; Wahlgren, U. J. Phys. Chem. A 1999, 103, 9285.
45. Shamov, G. A.; Schreckenbach, G. J. Phys. Chem. A 2005, 109, 10961.
46. Tsushima, S.; Wahlgren, U.; Grenthe, I. J. Phys. Chem. A 2006, 110, 9175.
47. Cotton, S. Lanthanide andActinide Chemistry; John Wiley &Sons: Chichester, 2006.
48. Groenewold, G. S.; Gianotto, A. K.; Cossel, K. C.; Van Stipdonk, M. J.; Moore, D. T.; Polfer, N.; Oomens, J.; de Jong, W. A.; Visscher, L. J. Am. Chem. Soc.2006, 128, 4802-4813.