X-ray crystal structures of [XF6][Sb2F11] (X = Cl, Br, I); 35,37Cl, 79-81Br, and 127I NMR studies and electronic structure calculations of the XF6+ cations

Inorganic Chemistry

Volumn 43, Issue 22, 2004, Pages 6905-6921

  Lehmann, John F ^a   Schrobilgen, Gary J ^a   Christe, Karl O ^b   Kornath, Andreas ^b   Suontamo, Reijo J ^c  

^a MCMASTER UNIVERSITY   (Canada)

^b UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^c UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; CHLORINE; IODINE;

ARTICLE; CALCULATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RELAXATION TIME; VIBRATION; X RAY CRYSTALLOGRAPHY;

EID: 7244247266     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic040015o     Document Type: Article

References (125)

1. Seel, F.; Detmer, O. Angew. Chem. 1958, 70, 163.
2. Seel, F.; Detmer, O. Z. Anorg. Allg. Chem. 1959, 301, 113.
3. Roberto, F. Q. Inorg. Nucl. Chem. Lett. 1972, 8, 737.
4. Christe, K. O. Inorg. Nucl. Chem. Lett. 1972, 8, 741.
5. Christe, K. O. Inorg. Chem. 1973, 12, 1580.
6. Gillespie, R. J.; Schrobilgen, G. J. Inorg. Chem. 1974, 13, 1230.
7. Huheey, J. E. Inorganic Chemistry, 4th ed.; HarperCollins College Publishers: New York, 1993; pp 876-877.
8. Christe, K. O.; Wilson, W. W.; Curtis, E. C. Inorg. Chem. 1983, 22, 3056.
9. Schroer, T.; Christe, K. O. Inorg. Chem. 2001, 40, 2415.
10. Christe, K. O.; Wilson, W. W. Inorg. Chem. 1983, 22, 1950.
11. Christe, K. O.; Wilson, R. D. Inorg. Chem. 1975, 14, 694.
12. Christe, K. O.; Sawodny, W. Inorg. Chem. 1967, 6, 1783.
13. Christe, K. O. Inorg. Chem. 1970, 9, 2801.
14. Christe, K. O.; Sawodny, W. Inorg. Chem. 1968, 7, 1685.
15. Brownstein, M.; Selig, H. Inorg. Chem. 1972, 11, 656.
16. Dove, M. F. A.; Sanders, J. C. P.; Appelman, E. H. Magn. Reson. Chem. 1995, 33, 44.
17. Hon, J. F.; Christe, K. O. J. Chem. Phys. 1970, 52, 1960.
18. Beaton, S. Ph.D. Thesis, University of British Columbia, 1966. The 1-F bond length was estimated to be 1.75 Å from powder diffraction data.
19. 11] is limited to those determined at -173 °C.
20. Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithica, NY, 1960; p 260.
21. Bondi, A. J. Phys. Chem. 1964, 68, 441.
22. Sham, I. H. T.; Patrick, B. O.; von Ahsen, B.; von Ahsen, S.; Willner, H.; Thompson, R. C.; Aubke, F. Solid State Sci. 2002, 4, 1457.
23. Edwards, A. J.; Jones, G. R.; Sills, R. J. C. J. Chem. Soc. A 1970, 2521.
24. Edwards, A. J.; Steventon, B. R. J. Chem. Soc. A 1968, 2503.
25. Edwards, A. J.; Jones, G. R. J. Chem. Soc. A 1968, 2511.
26. Edwards, A. J.; Jones, G. R. J. Chem. Soc. A 1968, 2074.
27. Vij, A.; Tham, F. S.; Vij, V.; Wilson, W. W.; Christe, K. O. Inorg. Chem. 2002, 41, 6397.
28. Minkwitz, R.; Reinemann, S.; Seelbinder, R.; Konikowski, D.; Hartl, H.; Brüdgam, I.; Hegge, J.; Hoge, B.; Sheehy, J. A.; Christe, K. O. Inorg. Chem. 2001, 40, 4404.
29. Vij, A.; Wilson, W. W.; Vij, V.; Tham, F. S.; Sheehy, J. A.; Christe, K. O. J. Am. Chem. Soc. 2001, 123, 6308.
30. Saito, Y. Can. J. Chem. 1965, 43, 2530.
31. Lindman, B.; Forsén, S. In NMR, Basic Principles and Progress; Diehl, P., Fluck, E., Kosfeld, R., Eds.; Springer-Verlag: New York, 1976; Vol. 12, p 326.
32. Drakenberg, T.; Forsén, S. In The Multinuclear Approach to NMR Spectroscopy; Lambert, J. B., Riddell, F. G., Eds.; NATO ASI Series C; Reidel: Boston, 1983; p 405.
33. Lindman, B. In NMR of Newly Accessible Nuclei; Laszlo, P., Ed.; Academic Press: London, 1983; Vol. 1, p 233.
34. Levason, W.; Ogden, J. S.; Spicer, M. D.; Young, N. A. J. Chem. Soc., Dalton Trans. 1990, 349.
35. Gillespie, R. J.; Spekkens, P. H. Isr. J. Chem. 1978, 17, 11.
36. Kren, R. M.; Dodgen, H. W.; Nyman, C. J. Inorg. Chem. 1968, 7, 446.
37. Evans, J.; Levason, W.; Spicer, M. D. J. Chem. Soc., Dalton Trans. 1990, 2307.
38. Abragam, A. The Principles of Nuclear Magnetism; Oxford University Press: London, 1978; Chapter 8.
39. Sanders, J. C. P.; Schrobilgen, G. J. In Multinuclear Magnetic Resonance in Liquids and Solids-Chemical Applications; Granger, P., Harris, R. K., Eds.; Kluwer Academic Press: Netherlands, 1990; pp 157-186.
40. Sundholm, D.; Olsen, J. J. Chem. Phys. 1993, 98, 7152.
41. Legon, A. C.; Thorn, J. C. Chem. Phys. Lett. 1993, 215, 554.
42. Bieroń, J.; Pyykoö, P.; Sundholm, D.; Kellö, V.; Sadlej, A. J. Phys. Rev. A 2001, 64, 1.
43. Suzuki, M.; Kubo, R. Mol. Phys. 1963, 7, 201.
44. Hertz, H. G.; Holz, M.; Klute, R.; Stalidis, G.; Versmold, H. Ber. Bunsen-Ges. Phys. Chem. 1974, 78, 24.
45. Jameson, C. J.; Gutowsky, H. S. J. Chem. Phys. 1964, 40, 1714.
46. Griffith, J. S.; Orgel, L. E. Trans. Faraday Soc. 1957, 53, 601.
47. Schneider, W. G.; Buckingham, A. D. Discuss. Faraday Soc. 1962, 34, 147.
48. Barnes, R. G.; Smith, W. V. Phys. Rev. 1954, 93, 95.
49. Sanders, J. C. P. Ph.D. Thesis, University of Nottingham, Nottingham, U.K., 1986, p 82.
50. Kennedy, J. D.; McFarlane, W.; Pyne, G. S. J. Chem. Soc., Dalton Trans. 1977, 2332.
51. McFarlane, H. C. E.; McFarlane, W. J. Chem. Soc., Dalton Trans. 1973, 2416.
52. Damerius, R.; Huppmann, P.; Lentz, D.; Seppelt, K. J. Chem. Soc., Dalton Trans. 1984, 2821.
53. Collins, M. J.; Schrobilgen, G. J. Inorg. Chem. 1985, 24, 2608.
54. Birchall, T.; Myers, R. D.; de Waard, H.; Schrobilgen, G. J. Inorg. Chem. 1982, 21, 1068.
55. Schrobilgen, G. J.; Holloway, J. H.; Granger, P.; Brevard, C. Inorg. Chem. 1978, 17, 980.
56. Schumacher, G. A.; Schrobilgen, G. J. Inorg. Chem. 1984, 23, 2923.
57. 2ClF solvent).55
58. Edwards, A. J.; Jones, G. R. J. Chem. Soc. A 1970, 1891.
59. Edwards, A. J.; Taylor, P. J. Chem. Soc., Dalton Trans. 1973, 2150.
60. Burbank, R. D. Acta Crystallogr. 1962, 15, 1207.
61. Bowater, I. C.; Brown, R. D.; Burden, F. R. J. Mol. Spectrosc. 1968, 28, 454.
62. Edwards, A. J.; Hewaidy. F. I., J. Chem. Soc. A 1968, 2977.
63. Elliot, St. A.; Jenkins, H. D. B.; Schrobilgen, G. J.; Lehmann, J. F. Unpublished results.
64. McKee, D. E.; Zalkin, A.; Bartlett, N. Inorg. Chem. 1973, 12, 1713.
65. Reichman, S.; Schreiner, F. J. Chem. Phys. 1969, 51, 2355.
66. Burns, J. H.; Agron, P. A.; Levy, H. A. Science 1963, 139, 1208.
67. 4 1.953(4) Å.66
68. Chevalier, Y. Magn. Reson. Chem. 1986, 24, 404.
69. Bryce, D. L.; Wasylishen, R. E. Inorg. Chem. 2002, 41, 3091.
70. Ramsey, N. F. Phys. Rev. 1953, 91, 303.
71. Pople, J. A.; Santry, D. P. Mol. Phys. 1964, 8, 1.
72. McConnell, H. M. J. Chem. Phys. 1956, 24, 460.
73. Mason, J. In Multinuclear NMR; Mason, J., Ed.; Plenum Press: New York, 1987; Appendix, pp 623-629.
74. -1), and were taken from ref 73.
75. Pyykkö, P.; Wiesenfeld, L. Mol. Phys. 1981, 43, 557.
76. Jameson, C. J. In Multinuclear NMR; Mason, J., Ed.; Plenum Press: New York, 1987; Chapter 4, p 100.
77. Jameson, C. J. In Multinuclear NMR; Mason, J., Ed.; Plenum Press: New York, 1987; Chapter 4, p 92.
78. Gerken, M.; Schrobilgen, G. J. Coord. Chem. Rev. 2000, 197, 335.
79. Allred, A. L.; Rochow, E. G. J. Inorg. Nucl. Chem. 1958, 5, 264.
80. Silvi, B.; Savin, A. Nature 1994, 371, 683.
81. Kutzelnigg, W. Angew. Chem., Int. Ed. Engl. 1984, 23, 272; Angew. Chem. 1984, 96, 262.
82. Kutzelnigg, W. Angew. Chem., Int. Ed. Engl. 1984, 23, 272; Angew. Chem. 1984, 96, 262.
83. Christe, K. O. In XXIVth International Congress of Pure and Applied Chemistry; Butterworth: London, 1974; Vol. 4, p 115.
84. Christe, K. O.; Schack, C. J. Adv. Inorg. Chem. Radiochem. 1976, 18, 319.
85. Holleman, A. F.; Wiberg, E. In Inorganic Chemistry; Wiberg, N., Aylett, B. J., Eds.; Academic Press: San Diego, 2001; pp 331-337.
86. Robinson, E. A.; Gillespie, R. J. Inorg. Chem. 2003, 42, 3865.
87. + cation in Table 4 of ref 85 are erroneous; the values should be 1.666(11) and 2.356(11) Å, respectively.
88. Zalkin, A.; Forrester, J. D.; Templeton, D. H. Acta Crystallogr. 1964, 17, 1408.
89. Popov, D. Y.; Kavun, V. Y.; Gerasimenko, A. V.; Sergienko, V. I.; Antokhina, T. F. Russ. J. Inorg. Chem. 1999, 44, 97; Zh. Neorg. Khim. 1999, 44, 103.
90. Popov, D. Y.; Kavun, V. Y.; Gerasimenko, A. V.; Sergienko, V. I.; Antokhina, T. F. Russ. J. Inorg. Chem. 1999, 44, 97; Zh. Neorg. Khim. 1999, 44, 103.
91. Ischenko, A.; Ewbank, J. D.; Schäfer, L. J. Phys. Chem. 1994, 98, 4287.
92. Wang, Y.; Calvert, L. D.; Brownstein, S. K. Acta Crystallogr., Sect. B 1980, 36, 1523.
93. Ewing, V. C.; Sutton, L. E. Trans. Faraday Soc. 1963, 59, 1241.
94. Lehmann, J. F.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 2001, 40, 3002.
95. Benghalem, A.; Leblanc, M.; Calage, Y. Acta Crystallogr., Sect. C 1990, 46, 2453.
96. Seip, H. M.; Stølevik, R. Acta Chem. Scand. 1966, 20, 1543.
97. Brock, D. S.; Mercier, H. P. A.; Schrobilgen, G. J. Unpublished results.
98. Lucier, G.; Münzenberg, J.; Casteel, W. J.; Bartlett, N. Inorg. Chem. 1995, 34, 2692.
99. Ruff, O.; Keim, R. Z. Anorg. Chem. 1931, 201, 245.
100. Selig, H.; Sarig, S.; Abramowitz, S. Inorg. Chem. 1974, 13, 1508.
101. Drake, G. W.; Dixon, D. A.; Sheehy, J. A.; Boatz, J. A.; Christe, K. O. J. Am. Chem. Soc. 1998, 120, 8392.
102. Christe, K. O.; Sanders, J. C. P.; Schrobilgen, G. J.; Wilson, W. W. J. Chem. Soc., Chem. Commun. 1991, 13, 837.
103. Bertolini, J. C. J. Emerg. Med. 1992, 10, 163.
104. Peters, D.; Mietchen, R. J. Fluorine Chem. 1996, 79, 161.
105. Segal, E. B. Chem. Health Saf. 2000, 19.
106. Casteel, W. J., Jr.; Kolb, P.; LeBlond, N.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 1996, 35, 929.
107. Mercier, H. P. A.; Sanders, J. C. P.; Schrobilgen, G. J.; Tsai, S. S. Inorg. Chem. 1993, 32, 386.
108. Pilipovich, D.; Maya, W.; Lawton, E. A.; Bauer, H. F.; Sheehan, D. F.; Ogimachi, N. N.; Wilson, R. D.; Gunderloy, F. C., Jr.; Bedwell, V. E. Inorg. Chem. 1967, 6, 1918.
109. Ruff, O.; Keim, R. Z. Anorg. Allg. Chem. 1930, 193, 176.
110. Gillespie, R. J.; Schrobilgen, G. J. Inorg. Chem. 1976, 15, 22.
111. LeBlond, N.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 2000, 39, 2473.
112. Emara, A. A. A.; Schrobilgen, G. J. Inorg. Chem. 1992, 31, 1323.
113. Gerken, M.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 2000, 39, 4244.
114. SMART, version 5.054; Siemens Energy and Automation Inc.: Madison, WI, 1999.
115. SAINT+, version 6.01; Siemens Energy and Automation Inc.: Madison, WI, 1999.
116. Sheldrick, G. M. SADABS (Siemens Area Detector Absorption Corrections), personal communication, 1998.
117. Kappa CCD package by Nonius B.V., Roentgenweg 1, Delft, The Netherlands.
118. Otwinowsky, Z.; Minor, W. Methods Enzymol. 1997, 276, 307.
119. Sheldrick, G. M. SHELXTL, version 5.1; Siemens Analytical X-ray Instruments Inc.: Madison, WI, 1998.
120. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
121. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma K.; Malick D. K.; Rabuck A. D.; Raghavachari, K.; Foresman, J. B.; Ciosloski, J.; Ortiz, J. V.; Stefanov, B. B.; Lui, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.4; Gaussian, Inc.: Pittsburgh, PA, 1998.
122. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, version 6/19/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830.
123. Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. TopMod; Laboratoire de Chimie Théorique, University of Paris VI: Paris, 1998.
124. Malcolm, N. O. J.; Gillespie, R. J., Popelier, P. L. A. J. Chem. Soc., Dalton Trans. 2002, 3333.
125. Savin, A.; Silvi, B.; Colonna, F. Can. J. Chem. 1996, 74, 1088.