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DFT study of the structure and stability of Pu(III) and Pu(IV) chloro complexes

  • Theoretical Inorganic Chemistry
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Abstract

The structural characteristics and energies of PuCl n (3 − n)+ and PuCl n (4 − n)+ complexes (n = 2–8) have been studied by the density functional theory (DFT) method in the SVWN5 local functional approximation.

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References

  1. J. Serp, R. J. M. Konings, R. Malmbeck, et al., Electroanal. Chem. Interfacial Electrochem. 561, 143 (2004).

    Article  CAS  Google Scholar 

  2. D. Lambertin, S. Chedhomme, G. Bourges, et al., J. Nucl. Mater. 341, 124 (2005).

    Article  CAS  Google Scholar 

  3. O. Shirai, H. Yamana, and Y. Arai, J. Alloys Compd. 408–412, 1267 (2006).

    Article  Google Scholar 

  4. G. Bourges, D. Lambertin, S. Rochefort, et al., J. Alloys Compd. 444–445, 404 (2007).

    Article  Google Scholar 

  5. J. L. Swanson, J. Phys. Chem. 68, 438 (1964).

    Article  CAS  Google Scholar 

  6. S. I. Nikitenko and P. Moisy, Inorg. Chem. 45(3), 1235 (2006).

    Article  CAS  Google Scholar 

  7. R. Morrey and R. H. Moore, J. Phys. Chem. 67, 748 (1963).

    Article  CAS  Google Scholar 

  8. R. H. Moore, J. Chem. Eng. Data 9, 502 (1964).

    Article  CAS  Google Scholar 

  9. P. Masset, R. J. M. Konings, R. Malmbeck, et al., J. Nucl. Mater. 344, 173 (2005).

    Article  CAS  Google Scholar 

  10. O. Benes and R. J. M. Konings, J. Nucl. Mater., 375, 202 (2008).

    Article  CAS  Google Scholar 

  11. D. Lecarpentier and J. Vergnes, Nucl. Eng. Des., 216, 43 (2002).

    Article  Google Scholar 

  12. E. Shwageraus, P. Hejzlar, and M. S. Kazimi, Nucl. Tech. 147, 53 (2004).

    CAS  Google Scholar 

  13. T. Inoue, Progr. Nucl. Energy 40, 547 (2002).

    Article  CAS  Google Scholar 

  14. H. Moriyama, D. Yamada, K. Moritani, et al., J. Alloys Compd. 408–412, 1003 (2006).

    Article  Google Scholar 

  15. Y. Sakamura, T. Inoue, T. Iwai, and H. Moriyama, J. Nucl. Mater. 340, 39 (2005).

    Article  CAS  Google Scholar 

  16. Y. Sakamura, T. Hijikata, K. Kinoshita, et al., J. Alloys Compd. 271–273, 592 (1998).

    Article  Google Scholar 

  17. Y. Sakamura, O. Shirai, T. Iwai, et al., J. Alloys Compd. 321, 76 (2001).

    Article  CAS  Google Scholar 

  18. K. Kinoshita, T. Koyama, T. Inoue, et al., J. Phys. Chem. Solids 66, 619 (2005).

    Article  CAS  Google Scholar 

  19. T. Kato, T. Inoue, T. Iwai, et al., J. Nucl. Mater. 357, 105 (2006).

    Article  CAS  Google Scholar 

  20. N. Kaltsoyannis and B. E. Bursten, Inorg. Chem. 34, 2735 (1995).

    Article  CAS  Google Scholar 

  21. Y. K. Han and K. Hirao, J. Chem. Phys. 113, 7345 (2000).

    Article  CAS  Google Scholar 

  22. M. Straka, P. Hrobarik, and M. Kaupp, J. Am. Chem. Soc. 127, 2591 (2005).

    Article  CAS  Google Scholar 

  23. D. Yamada, T. Murai, K. Moritani, et al., J. Alloys Compd. 444–445, 557 (2007).

    Article  Google Scholar 

  24. B. A. Nadykto and L. F. Timofeeva, Plutonium. Fundamental Problems (IPK FGUP RFYaTs-VNIIEF, Sarov, 2003), Vol. 2, p. 384 [in Russian].

    Google Scholar 

  25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision E.01, Gaussian, Inc., Walligford, CT, 2005.

    Google Scholar 

  26. H. B. Schlegel, Modern Electronic Structure Theory, Ed. by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 459–500.

    Chapter  Google Scholar 

  27. P. J. Hay and R. L. Martin, J. Chem. Phys. 109, 3875 (1998).

    Article  CAS  Google Scholar 

  28. T. H. Dunning, Jr. and P. J. Hay, Modern Theoretical Chemistry, Ed. by H. F. Schaefer (Plenum, New York, 1976), vol. 3, p. 1.

    Google Scholar 

  29. V. Yu. Buz’ko, Kh. B. Kushkhov, M. B. Buz’ko, and V. T. Panyushkin, Russ. J. Inorg. Chem. 53, 1778 (2008).

    Article  Google Scholar 

  30. L. Gagliardi, A. Willetts, C. K. Skylaris, et al., J. Am. Chem. Soc. 120, 11727 (1998).

    Article  CAS  Google Scholar 

  31. S. Tsushima and T. Yang, Chem. Phys. Lett. 401, 68 (2005).

    Article  CAS  Google Scholar 

  32. V. Vetere, C. Adamo, and P. Maldivi, Chem. Phys. Lett. 325, 99 (2000).

    Article  CAS  Google Scholar 

  33. M. Hargittai, Chem. Rev. 100, 2233 (2000).

    Article  CAS  Google Scholar 

  34. G. S. Picard, F. C. Bouyer, M. Leroy, et al., J. Mol. Struct. (Theochem.) 386, 67 (1996).

    Article  Google Scholar 

  35. S. Hazebroucq, G. S. Picard, and C. Adamo, J. Chem. Phys. 122, 224512 (2005).

    Article  Google Scholar 

  36. V. Yu. Buz’ko, Kh. B. Kushkhov, and M. B. Buz’ko, Russ. J. Inorg. Chem. 55, 395 (2010).

    Article  Google Scholar 

  37. R. B. King, Coord. Chem. Rev. 197, 141 (2000).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Laboratory of Molecular Modeling of Chemical Processes and Compounds, ul. Mira 71, Krasnodar, 350033, Russia

    V. Yu. Buz’ko

  2. Kuban State University, ul. Stavropol’skaya 149, Krasnodar, 350040, Russia

    G. Yu. Chuiko

  3. Berbekov Kabardino-Balkarian State University, ul. Chernyshevskogo 173, Nal’chik, 360004, Russia

    Kh. B. Kushkhov

Authors
  1. V. Yu. Buz’ko
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  2. G. Yu. Chuiko
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  3. Kh. B. Kushkhov
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Correspondence to V. Yu. Buz’ko.

Additional information

Original Russian Text © V.Yu. Buz’ko, G.Yu. Chuiko, Kh.B. Kushkhov, 2012, published in Zhurnal Neorganicheskoi Khimii, 2012, Vol. 57, No. 1, pp. 68–73.

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Buz’ko, V.Y., Chuiko, G.Y. & Kushkhov, K.B. DFT study of the structure and stability of Pu(III) and Pu(IV) chloro complexes. Russ. J. Inorg. Chem. 57, 62–67 (2012). https://doi.org/10.1134/S0036023612010056

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