Systematic DFT study of gas phase and solvated uranyl and neptunyl complexes [AnO2X4]n (An = U, Np; X = F, Cl, OH, n = -2; X = H2O, n = +2)

Inorganic Chemistry

Volumn 45, Issue 3, 2006, Pages 1356-1366

  García Hernández, Maite ^a   Willnauer, Christa ^a   Krüger, Sven ^a   Moskaleva, Lyudmila V ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 32544432405     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic051492p     Document Type: Article

References (107)

1. Clark, D. L.; Hobart, D. E.; Neu, M. P. Chem. Rev. 1995, 95, 25-48.
2. Jacoby, M. Chem. Eng. News 1966, 44, 4-47.
3. Schreckenbach, G.; Hay, P. J.; Martin, R. L. J. Comput. Chem. 1999, 20, 70-90
4. Rösch, N.; Matveev, A. V.; Nasluzov, V. A.; Neyman, K. M.; Moskaleva, L.; Krüger, S. In Relativistic Electronic Structure Theory - Applications; Schwerdtfeger, P., Ed.; Theoretical and Computational Chemistry Series; Elsevier: Amsterdam, 2004; Vol. 14, pp 676-722.
5. Vallet, V.; Szabo, Z.; Grenthe, I. Dalton Trans. 2004, 22, 3799-3807.
6. Den Auwer, C.; Guillaumont, D.; Guilbaud, P.; Conradson, S. D.; Rehr, J. J.; Ankudinov, A.; Simoni, E. New J. Chem. 2004, 28, 929-939.
7. Hemmingsen, L.; Amara, P.; Ansoborlo, E.; Field, M. J. J. Phys. Chem. A 2001, 104, 4095-4101.
8. Farkas, I.; Bányai, I.; Szabó, Z.; Wahlgren, U.; Grenthe, I. Inorg. Chem. 2000, 39, 799-805.
9. Tsushima, S.; Suzuki, A. THEOCHEM 2000, 529, 21-25.
10. Tsushima, S.; Reich, T. Chem. Phys. Lett. 2001, 347, 127-132.
11. Infante, I.; Visscher, L. J. Comput. Chem. 2004, 25, 386-392.
12. Vallet, V.; Wahlgren, U.; Szabó, Z.; Grenthe, I. Inorg. Chem. 2002, 41, 5626-5633.
13. Vallet, V.; Wahlgren, U.; Schimmelpfennig, B.; Moll, H.; Szabó, Z.; Grenthe, I. Inorg. Chem. 2001, 40, 3516-3525.
14. Sonnenberg, J. L.; Hay, P. J.; Martin, R. L.; Bursten, B. E. Inorg. Chem. 2005, 44, 2255-2262.
15. Moskaleva, L. V.; Krüger, S.; Spörl, A.; Rösch, N. Inorg. Chem. 2004, 43, 4080-4090.
16. Hay, P. J.; Martin, R. L.; Schreckenbach, G. J. Phys. Chem. A 2001, 104, 6259-6270.
17. Tsushima, S.; Yang, T.; Suzuki, A. Chem. Phys. Lett. 2001, 334, 365-373.
18. Spencer, S.; Gagliardi, L.; Handy, N. C.; Ioannou, A. G.; Skylaris, C.-K.; Willets, A.; Simper, A. M. J. Phys. Chem. A 1999, 103, 1831-1837.
19. Wang, Q.; Pitzer, R. M. J. Phys. Chem. A 2001, 105, 8370-8375.
20. Bolvin, H.; Wahlgren, U.; Moll, H.; Reich, T.; Geipel, G.; Fanghänel, T.; Grenthe, I. J. Phys. Chem. A 2001, 105, 11441-11445.
21. Vazquez, J.; Bo, C.; Poblet J. M.; de Pablo, J.; Bruno, J. Inorg. Chem. 2003, 42, 6136-6141.
22. Nguyen-Trung, C.; Palmer, D. A.; Begun, G. M.; Peiffert, C.; Mesmer, R. E. J. Sol. Chem. 2000, 29, 101-129.
23. Wahlgren, U.; Moll, H.; Grenthe, I.; Schimmelpfennig, G.; Maron, L.; Vallet, V.; Gropen, O. J. Phys. Chem. A 1999, 103, 8257-8264.
24. Moll, H.; Reich, T.; Szabó, Z. Radiochim. Acta 2000, 88, 411-416.
25. Yamamura, T.; Kitamura, A.; Fukui, A.; Nishikawa, S.; Yamamota, T.; Moriyama, H. Radiochim. Acta 1998, 83, 139-146.
26. Clark, D. L.; Conradson, S. D.; Donohoe, R. J.; Keogh, D. W.; Morris, D. E.; Palmer, P. D.; Rogers, R. D.; Tait, C. D. Inorg. Chem. 1999, 38, 1456-1466.
27. Gmelin Handbook of Inorganic Chemistry; Springer-Verlag: Berlin, 1979;
28. Gmelin Handbook of Inorganic Chemistry; Suppl. Vol. C9, pp 80, 106;
29. Gmelin Handbook of Inorganic Chemistry; Suppl. Vol. D1, pp 108-111.
30. DiSipio, L.; Tondello, E.; Pelizzi, G. Cryst. Struct. Commun. 1974, 3, 297-300.
31. Anson, C. E.; Al-Jowder, O.; Jayasooriya, U. A.; Powell, A. K. Acta Crystallogr. 1996, C52, 279-281.
32. Rogers, R. D.; Bond, A. H.; Hipple, W. G. J. Crystallogr. Spectrosc. 1990, 20, 611-616.
33. Rogers, R. D.; Bond, A. H.; Hipple, W. G.; Rollins, A. N.; Henry, R. F. Inorg. Chem. 1991, 30, 2671-2679.
34. Danis, J. A.; Lin, M. R.; Scott, B. L.; Eichhorn, B. W.; Runde, W. H. Inorg. Chem. 2001, 40, 3389-3394.
35. Perry, D. L.; Freyberg, D. P.; Zalkin, A. J. Inorg. Nucl. Chem. 1980, 42, 243-245.
36. Hall, D.; Rae, A. D.; Waters, T. N. Acta Crystallogr. 1966, 20, 160-162.
37. Allen, P. G.; Bucher, J. J.; Shuh, D. K.; Edelstein, N. M.; Reich, T. Inorg. Chem. 1997, 36, 4676-4683.
38. Dent, A. J.; Ramsay, J. D. F.; Swanton, S. W. J. Colloid Interface Sci. 1992, 150, 45-60.
39. Chisholm-Brause, C.; Conradson, S. D.; Buscher, C. T.; Eller, P. G.; Morris, D. E. Geochim. Cosmochim. Acta 1994, 58, 3625-3631.
40. Hughes, K. A.; Burns, P. C. Am. Mineral. 2003, 88, 962-966.
41. 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.
42. Grigor'ev, M. S.; Tananaev, I. G.; Krot, N. N.; Yanovskii, A. I.; Struchkov, Y. T. Radiochemistry 1997, 39, 323-327.
43. Bardin, N.; Rubini, P.; Madic, C. Radiochim. Acta 1998, 83, 189-194.
44. Neuefeind, J.; Soderholm, L.; Skanhtakumar, S. J. Phys. Chem. A 2004, 108, 2733-2739.
45. Alcock, N. W.; Esperås, E. J. Chem. Soc., Dalton Trans. 1977, 893-896.
46. Åberg, M.; Ferri, D.; Glaser, J.; Grenthe, I. Inorg. Chem. 1983, 22, 3986-3989.
47. Wilkerson, M. P.; Dewey, H. J.; Gordon, P. H.; Scott, B. L. J. Chem. Crystallogr. 2004, 34, 807-811.
48. Antonio, M. R.; Soderholm, L.; Williams, C. W.; Blaudeau, J.-P.; Bursten, B. E. Radiochim. Acta 2001, 89, 17-25.
49. Williams, C. W.; Blaudeau, J.-P.; Sullivan, J. C.; Antonio, M. R.; Bursten, B.; Soderholm, L. J. Am. Chem. Soc. 2001, 123, 4346-4347.
50. Reich, T.; Bernhard, G.; Geipel, G.; Funke, H.; Hennig, C.; Rossberg, A.; Matz, W.; Shell, N.; Nitsche, H. Radiochim. Acta 2000, 88, 633-637.
51. Schreckenbach, G.; Hay, P. J.; Martin, R. L. Inorg. Chem. 1998, 37, 4442-4451.
52. Chaumont, A.; Wipff, G. Eur. J. Chem. 2004, 10, 3919-3930.
53. Bridgeman, A. J.; Cavigliasso, G. Faraday Discuss. 2003, 124, 239-258.
54. Pyykkö, P.; Li, J.; Runeberg, N. J. Phys. Chem. 1994, 98, 4809-4813.
55. Fuchs, M. S. K.; Shor, A. M.; Rösch, N. Int. J. Quantum Chem. 2002, 86, 487-501.
56. Nguyen-Trung, C.; Begun, G. M.; Palmer, D. A. Inorg. Chem. 1992, 31, 5280-5287.
57. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
58. Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52-59.
59. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
60. Hay, P. J. Chem. Phys. 1983, 79, 5469-5482.
61. Hay, P. J.; Martin, R. L. J. Chem. Phys. 1998, 109, 3875-3881.
62. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535-7542.
63. Christiansen, P. A.; Ermler, W. C.; Pitzer, K. S. Annu. Rev. Phys. Chem. 1988, 36, 407-432.
64. Ermler, W. C.; Ross, R. B.; Christiansen, P. A. Int. J. Quantum Chem. 1991, 40, 829-846.
65. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89-155.
66. Buenker, R. J.; Chandra, P.; Hess, B. A. Chem. Phys. 1984, 84, 1-9.
67. Jansen, G.; Hess, B. A. Phys. Rev. A 1989, 39, 6016-6017.
68. Häberlen, O. D.; Rösch, N. Chem. Phys. Lett. 1992, 199, 491-496.
69. Rösch, N.; Krüger, S.; Mayer, M.; Nasluzov, V. A. In Recent Developments and Applications of Modern Density Functional Theory; Seminario, J., Ed.; Theoretical and Computational Chemistry Series; Elsevier: Amsterdam, 1996; Vol. 4, pp 497-566.
70. Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317-339.
71. Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. A.; Birkenheuer, U.; Hu, A.; Matveev, A. V.; Shor, A. M.; Fuchs-Rohr, M. S. K.; Neyman, K. M.; Ganyushin, D. I.; Kerdcharoen, T.; Woiterski A.; Rösch, N. ParaGauss, version 2.2; Technische Universität München: Munich, Germany, 2001.
72. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
73. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
74. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824; 34, 7406.
75. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999, 59, 7413-7421.
76. Seip, H. M. Acta Chem. Scand. 1965, 20, 1955-1968.
77. Ismail, N.; Heulli, J.-L.; Saue, T.; Daudey, J.-P.; Marsden, C. J. Chem. Phys. Lett. 1999, 300, 296-302.
78. Görling, A.; Trickey, S. B.; Gisdakis, P.; Rösch, N. In Topics in Organometallic Chemistry; Brown, J., Hoffmann, P., Eds.; Springer: Heidelberg, Germany, 1999; Vol. 4, pp 109-165.
79. Holthausen, M. C.; Koch, W. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, Germany, 2000.
80. García-Hernández, M.; Lauterbach, C.; Krüger, S.; Rösch, N. J. Comput. Chem. 2002, 23, 834-846.
81. McDowell, R. S.; Asprey, L. B.; Paine, R. T. J. Chem. Phys. 1974, 61, 3571-3580.
82. Weinstock, B.; Goodman, G. L. Adv. Chem. Phys. 1965, 9, 169-316.
83. Knacke, O.; Lossmann, G.; Müler, F. Z. Anorg. Allg. Chem. 1969, 370, 91-103.
84. Brewer, L.; Bromley, L.; Gilles, P. W.; Logfren, N. L. In The Transuranium Elements: Research Papers; Seaborg, G. T., Katz, J. J., Mannig, W. H., Eds.; National Nuclear Energy Series; McGraw-Hill: New York, 1949; pp 1111-1118.
85. Minami, T.; Matsuoka, O. Theor. Chim. Acta 1995, 90, 27-39.
86. O: s and p exponents from Van Duijneveldt, F. B. IBM Res. Rep. 1971, RJ 945;
87. exponent (1.15) according to Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
88. F: s and p exponents from Van Duijneveldt, F. B. IBM Res. Rep. 1971, RJ 945;
89. exponent (1.496) from Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E. J. Comput. Chem. 1984, 5, 146-161.
90. Cl: s and p exponents from Veillard, A. Theor. Chim. Acta 1968, 12, 405-411;
91. exponent (0.56) from Sakai Y.; Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1981, 2, 108-125.
92. H: s exponent from Van Duijneveldt, F. B. IBM Res. Rep. 1971, RJ 945;
93. p exponent (1.0) from Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269.
94. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799-805.
95. Andzelm, J.; Kölmel, C.; Klamt, A. J. Chem. Phys. 1995, 103, 9312-9320.
96. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001.
97. Amovilli, C.; Barone, V.; Cammi, R.; Cances, E.; Cossi, M.; Mennucci, B.; Pomelli, C. S.; Tomasi, J. J. Adv. Quantum. Chem. 1998, 32, 227-261.
98. Moskaleva, L. V.; Nasluzov, V. A.; Chen, Z.-X.; Rösch, N. Phys. Chem. Chem. Phys. 2004, 6, 4505-4513.
99. Moskaleva, L. V.; Matveev, A. V.; Krüger, S.; Rösch N. Eur. J. Inorg. Chem. In press.
100. Winter, M. WebElements Periodic Table; Department of Chemistry, University of Sheffield: Sheffield, U.K., 1993; http://www.webelements.com.
101. Mikhailov, Y. N.; Ivanov, S. B.; Udovenko, A. A.; Davidovich, R. L.; Kuznetsov, V. G.; Peshkov, V. V. J. Struct. Chem. 1974, 15, 838-839.
102. Ivanov, S. B.; Mikhailov, Y. N.; Kuznetsov, V. G.; Davidovich, R. L. J. Struct. Chem. 1981, 22, 302-304.
103. Walker, S. M.; Halasyamani, P. S.; Allen, S.; O'Hare, D. J. Am. Chem. Soc. 1999, 121, 10513-10521.
104. Sémon, L.; Boehme, C.; Billard, I.; Hennig, C.; Lützenkirchen, K.; Reich, T.; Roâberg, A.; Rossini, I.; Wipff, G. Chem. Phys. Chem. 2002, 2, 591-598.
105. Crandall, H. W. J. Chem. Phys. 1949, 17, 602-606.
106. Gordon, G.; Taube, H. J. Inorg. Nucl. Chem. 1961, 16, 272-278.
107. Wadt, W. R. J. Am. Chem. Soc. 1981, 103, 6053-6057.