Probing the nature of chemical bonding in uranyl(VI) complexes with quantum chemical methods

Journal of Physical Chemistry A

Volumn 116, Issue 50, 2012, Pages 12373-12380

  Vallet, Valérie ^a   Wahlgren, Ulf ^b   Grenthe, Ingmar ^c  

^a UNIV LILLE   (France)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC POPULATION; ATOMS-IN-MOLECULES; BOND DISTANCE; BOND REGIONS; CARBONATE COMPLEXES; CHARGED COMPLEXES; CHARGED LIGANDS; CHEMICAL BONDINGS; COMPLEX FORMATIONS; COVALENT CHARACTER; COVALENT INTERACTIONS; IN-DEPTH ANALYSIS; IONIC INTERACTION; LEWIS BASE; OXYGEN BONDS; POINT-CHARGE MODELS; QUANTUM CHEMICAL; QUANTUM-CHEMICAL METHODS;

BOND STRENGTH (CHEMICAL); CHARGE TRANSFER; CHEMICAL ANALYSIS; CHLORINE; CHLORINE COMPOUNDS; COMPLEXATION; FLUORINE; LIGANDS; MOLECULAR ORBITALS; QUANTUM THEORY; URANIUM; URANIUM ALLOYS;

URANIUM COMPOUNDS;

EID: 84871593059     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3091123     Document Type: Article

References (52)

1. Pauling, L. J. Am. Chem. Soc. 1932, 54, 3570-3582
2. Pauling, L. The Nature of the Chemical Bond; Cornell University: Ithaca, NW; 1 st ed., 1939; 2 nd ed., 1940; 3 rd ed. 1960.
3. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533-3539
4. Pearson, R. G. Chemical Hardness: Applications From Molecules to Solids; Wiley-VCH: Weinheim, Germany, 1997.
5. Nguyen-Trung, C.; Palmer, D. A.; Begun, G. M.; Peiffert, C.; Mesmer, R. E. J. Solution Chem. 2000, 29, 101-129
6. Nguyen-Trung, C.; Begun, G. M.; Palmer, D. A. Inorg. Chem. 1992, 31, 5280-5287
7. Clark, A. E.; Sonnenberg, J.; Hay, P. J.; Martin, R. L. J. Chem. Phys. 2004, 121, 2563-2570
8. Ingram, K. I. M.; Häller, J. L.; Kaltsoyannis, N. Dalton Trans. 2006, 2403-2414
9. Zhurov, V. V.; Zhurova, E. A.; Pinkerton, A. A. Inorg. Chem. 2011, 50, 6330-6333
10. Bader, R. W. B. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
11. Arnold, P. L.; Turner, Z. R.; Kaltsoyannis, N.; Pelekanaki, P.; Bellabarba, R. M.; Tooze, R. P. Chem.-Eur. J. 2010, 16, 9623-9629
12. Tassell, M. J.; Kaltsoyannis, N. Dalton Trans. 2010, 39, 6719-6725
13. Kirker, I.; Kaltsoyannis, N. Dalton Trans. 2011, 40, 124-131
14. Mansell, S. M.; Kaltsoyannis, N.; Arnold, P. L. J. Am. Chem. Soc. 2011, 133, 9036-9051
15. Kaltsoyannis, N. Inorg. Chem. 2012, 10.1021/ic3006025
16. Becke, A. D. Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B: Condens. Matter 1988, 37, 785
18. Werner, H.-J; Molpro, version 2010.1, a package of ab initio programs, 2010. See the Supporting Information for a full author list.
19. WaÌŠhlin, P.; Danilo, C.; Vallet, V.; Réal, F.; Flament, J.-P.; Wahlgren, U. J. Chem. Theory Comput. 2008, 4, 569-577
20. TURBOMOLE, V6.4; University of Karlsruhe and Forschungszentrum Karlsruhe GmbH: Karlsruhe, Germany, 2012; available from http://www.turbomole.com.
21. Aquilante, F.; De Vico, L.; Ferré, N.; Ghigo, G.; Malmqvist, P.-Å.; Neogrády, P.; Pedersen, T. B.; Pitonak, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. J. Comput. Chem. 2010, 31, 224
22. Veryazov, V.; Widmark, P. O.; Serrano-Andrés, L.; Lindh, R.; Roos, B. O. Int. J. Quantum Chem. 2004, 100, 626
23. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrády, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239
24. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535-7542
25. Cao, X.; Dolg, M. J. Mol. Struct. 2004, 673, 203-209
26. Cao, X.; Dolg, M.; Stoll, H. J. Chem. Phys. 2003, 118, 487-496
27. Weigend, F.; Häser, M.; Patzelt, H.; Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143
28. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
29. Klamt, A.; Schuürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 5, 799-805
30. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746
31. Frisch, M. J.; Gaussian 09, revision C.01; Gaussian, Inc.: Wallingford, CT, 2009. See the Supporting Information for a full author list.
32. Keith, T. A. AIMAll, version 12.06.21; TK Gristmill Software: Overland Park, KS, 2012; available from aim.tkgristmill.com.
33. Réal, F.; Vallet, V.; Marian, C.; Wahlgren, U. J. Chem. Phys. 2007, 127, 214302
34. Andrews, L.; Gong, Y.; Liang, B.; Jackson, V. E.; Flamerich, R.; Li, S.; Dixon, D. A. J. Phys. Chem. A 2011, 115, 14407-14416
35. Badger, R. M. J. Chem. Phys. 1935, 3, 710
36. Jones, L. H. Spectrochim. Acta 1958, 10, 395-508
37. Bryantsev, V. S.; de Jong, W. A.; Cossel, K. C.; Diallo, M. S.; Goddard, W. A., III; Groenewold, G. S.; Chien, W.; Van Stipdonk, M. J. J. Phys. Chem. A 2008, 112, 5777-5780
38. Michelini, M. C.; Russo, N.; Sicilia, E. J. Am. Chem. Soc. 2007, 129, 4229-4239
39. Wang, C.-C.; Tang, T.-H.; Wang, Y. J. Phys. Chem. A 2000, 104, 9566-9572
40. Bader, R. F. W. J. Phys. Chem. A 1998, 102, 7314-7323
41. Wahlgren, U.; Moll, H.; Grenthe, I.; Schimmelpfennig, B.; Maron, L.; Vallet, V.; Gropen, O. J. Phys. Chem. A 1999, 103, 8257-8264
42. Clark, D. L.; Conradson, S. D.; Donohue, R. J.; Keogh, D. W.; Morris, D. E.; Palmer, P. D.; Rogers, R. D.; Tait, C. D. Inorg. Chem. 1999, 38, 1456-1466
43. Moll, H.; Reich, T.; Szabó, Z. Radiochim. Acta 2000, 88, 411-415
44. Vallet, V.; Wahlgren, U.; Schimmelpfennig, B.; Moll, H.; Szabó, Z.; Grenthe, I. Inorg. Chem. 2001, 40, 3516-3525
45. Servaes, K.; Hennig, C.; Van Deun, R.; Görller-Walrand, C. Inorg. Chem. 2007, 46, 4212
46. Gaillard, G.; Chaumont, A.; Billard, I.; Hennig, C.; Ouadi, A.; Wipff, G. Inorg. Chem. 2007, 46, 4815-4826
47. Goff, G. S.; Brodnax, L. F.; Cisneros, M. R.; Peper, S. M.; Field, S. E.; Scott, B. L.; Runde, W. H. Inorg. Chem. 2008, 47, 1984-1990
48. Ikeda, A.; Hennig, C.; Tsushima, S.; Takao, K.; Ikeda, Y.; Scheinost, A.; Bernhard, G. Inorg. Chem. 2007, 46, 4212-4219
49. Li, Y.-P.; Krivovichev, S. V.; Burns, P. C. Miner. Mag. 2001, 65, 297-304
50. Allen, P. G.; Bucher, J. J.; Clark, D. L.; Edelstein, N. M.; Ekberg, S. A.; Gohdes, J. W.; Hudson, E. A.; Kaltsoyannis, N.; Lukens, W. W.; Neu, M. P.; Palmer, P. D.; Reich, T.; Shuh, D. K.; Tait, C. D.; Zwick, B. D. Inorg. Chem. 1995, 34, 4797-4807
51. Maya, L.; Begun, G. J. Inorg. Nucl. Chem. 1981, 43, 2827-2832
52. Koglin, E.; Schenk, H. J.; Schwochau, K. Spectrochim. Acta, Part A 1979, 35, 641-647