A rare example of a krypton difluoride coordination compound: [BrOF 2][AsF6]-2KrF2

Journal of the American Chemical Society

Volumn 132, Issue 10, 2010, Pages 3533-3542

  Brock, David S ^a   De Casalis Pury, Jonathan J ^a   Mercier, Hélène P A ^a   Schrobilgen, Gary J ^a   Silvi, Bernard ^b  

^a MCMASTER UNIVERSITY   (Canada)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANIONIC CHARACTER; BROMINE ATOMS; COORDINATION COMPOUNDS; COORDINATION GEOMETRY; DIFLUORIDE; ELECTRON-LOCALIZATION-FUNCTION ANALYSIS; ELECTROSTATIC INTERACTIONS; FLUORINE ATOMS; INTERACTION ENERGIES; LOW TEMPERATURES; MOLECULAR UNITS; POSITIVELY CHARGED; QUANTUM THEORY OF ATOMS IN MOLECULES; QUANTUM-CHEMICAL CALCULATION; RAMAN SPECTRUM; STRUCTURAL CHARACTERIZATION; TRANSITION-METAL CENTERS; VALENCE ELECTRON; X RAY CRYSTAL STRUCTURES;

ATOMS; BROMINE; COMPLEXATION; CRYSTAL STRUCTURE; FLUORINE; LIGANDS; OXYGEN; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROSCOPY; TRANSITION METALS;

KRYPTON;

BROMINE; FLUORIDE; FLUORINE; KRYPTON DIFLUORIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ELECTRICITY; QUANTUM MECHANICS; RAMAN SPECTROMETRY; SYNTHESIS;

EID: 77949347634     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja9098559     Document Type: Article

References (65)

1. Lehmann, J. F.; Mercier, H. P. A.; Schrobilgen, G. J. Coord. Chem. Rev. 2002, 233-234, 1-39.
2. MacDougall, P. J.; Schrobilgen, G. J.; Bader, R. F. W. Inorg. Chem. 1989, 28, 763-769.
3. Lehmann, J. F.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 2001, 40, 3002-3017.
4. Selig, H.; Peacock, R. D. J. Am. Chem. Soc. 1964, 86, 3895.
5. Frlec, B.; Holloway, J. H. J. Chem. Soc., Chem. Commun. 1973, 370-371.
6. Frlec, B.; Holloway, J. H. J. Chem. Soc., Chem. Commun. 1974, 89-90.
7. Gillespie, R. J.; Schrobilgen, G. J. J. Chem. Soc., Chem. Commun. 1974, 90-92.
8. Holloway, J. H.; Schrobilgen, G. J. J. Chem. Soc., Chem. Commun. 1975, 623-624.
9. Frlec, B.; Holloway, J. H. Inorg. Chem. 1976, 15, 1263-1270.
10. Gillespie, R. J.; Schrobilgen, G. J. Inorg. Chem. 1976, 15, 22-31.
11. Gillespie, R. J.; Martin, D.; Schrobilgen, G. J. J. Chem. Soc., Dalton Trans. 1980, 1898-1903.
12. Selig, H.; Holloway, J. H. In Topics in Current Chemistry; Boschke, F. L., Ed.; Springer-Verlag: Berlin, 1984; Vol.124, pp 33-90.
13. Sanders, J. C. P.; Schrobilgen, G. J. J. Chem. Soc., Chem. Commun. 1989, 20, 1576-1578.
14. Schrobilgen, G. J. J. Chem. Soc., Chem. Commun. 1988, 863-865.
15. Schrobilgen, G. J. J. Chem. Soc., Chem. Commun. 1988, 1506-1508.
16. Žemva, B.; Slivnik, J.; Šmalc, A. J. Fluorine Chem. 1975, 6, 191-193.
17. Lutar, K.; Jesih, A.; Žemva, B. Polyhedron 1988, 7, 1217-1219.
18. Christe, K. O.; Wilson, W. W.; Bougon, R. A. Inorg. Chem. 1986, 25, 2163-2169.
19. Holloway, J. H.; Schrobilgen, G. J. Inorg. Chem. 1981, 20, 3363-3368.
20. Holloway, J. H.; Schrobilgen, G. J. Inorg. Chem. 1980, 19, 2632-2640.
21. Bougon, R.; Bui Huy, T. Compt. Rend. 1976, C283, 461-463.
22. Gillespie, R. J.; Spekkens, P. J. Chem. Soc., Dalton Trans. 1977, 1539-1546.
23. Lehmann, J. F. Ph.D. Thesis, McMaster University, Hamilton, ON, 2004.
24. Bondi, A. J. Phys. Chem. 1964, 68, 441-451.
25. Gillespie, R. J.; Hargittai, I. In The VSEPR Model of Molecular Geometry; Allyn and Bacon: Boston, MA, 1991; pp 154-155.
26. Ellern, A.; Boatz, J. A.; Christe, K. O.; Drews, T.; Seppelt, K. Z. Anorg. Allg. Chem. 2002, 628, 1991-1999.
27. Leopold, D.; Seppelt, K. Angew. Chem., Int. Ed. Engl. 1994, 33, 975-976;
28. Angew. Chem. 1994, 106, 1043-1044.
29. Hwang, I.-C.; Kuschel, R.; Seppelt, K. Z. Anorg. AlIg. Chem. 1997, 623, 379-383.
30. Lehmann, J. F.; Riedel, S.; Schrobilgen, G. J. Inorg. Chem. 2008, 47, 8343-8356.
31. Bowater, I. C.; Brown, R. D.; Burden, F. R. J. Mol. Spectrosc. 1968, 28, 461-470.
32. Vij, A.; Tham, F. S.; Vij, V.; Wilson, W. W.; Christe, K. O. Inorg. Chem. 2002, 41, 6397-6403.
33. Pilḿ, J.; Robinson, E. A.; Gillespie, R. J. Inorg. Chem. 2006, 45, 6198-6204.
34. Gerken, M.; Moran, M. D.; Mercier, H. P. A.; Pointner, B. E.; Schrobilgen, G. J.; Hoge, B.; Christe, K. O.; Boatz, J. A. J. Am. Chem. Soc. 2009, 131, 13474-13489.
35. Smith, G. L.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 2007, 46, 1369-1378.
36. Bougon, R.; Bui Huy, T.; Charpin, P.; Gillespie, R. J.; Spekkens, P. H. J. Chem. Soc., Dalton Trans. 1979, 6-12.
37. Al-Mukhtar, M.; Holloway, J. H.; Hope, E. G.; Schrobilgen, G. J. J. Chem. Soc., Dalton Trans. 1991, 2831-2834.
38. Tavǐar, G.; TramŠek, M.; Bunkǐ, T.; Benkǐ, P.; Žemva, B. J. Fluorine Chem. 2004, 125, 1579-1584.
39. Tramšek, M.; Žemva, B. J. Fluorine Chem. 2006, 127, 1275-1284.
40. Turner, J. J.; Pimentel, G. C. Science 1963, 140, 974-975.
41. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746.
42. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1998, 88, 899-926.
43. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1; Gaussian Inc.: Pittsburgh, PA, 1990.
44. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, C. M.; Morales, C. M.; Weinhold, F. NBO Version 5.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
45. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, 1990.
46. Silvi, B.; Savin, A. Nature 1994, 371, 683-686.
47. Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397-5403.
48. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989; pp 90-98.
49. Casteel, W. J., Jr.; Dixon, D. A.; Mercier, H. P. A.; Schrobilgen, G. J. Inorg. Chem. 1996, 35, 4310-4322.
50. Keller, N.; Schrobilgen, G. J. Inorg. Chem. 1981, 20, 2118-2129.
51. Chernick, C. L.; Malm, J. G. Inorg. Synth. 1966, 8, 254-258.
52. Emara, A. A. A.; Schrobilgen, G. J. Inorg. Chem. 1992, 31, 1323-1332.
53. Lehmann, J. F.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 2001, 40, 3002-3017.
54. Gerken, M.; Dixon, D. A.; Schrobilgen, G. J. Inorg. Chem. 2000, 39, 4244-4255.
55. APEX2, release 2.0-2; Bruker AXS Inc.: Madison, WI, 1995.
56. Sheldrick, G. M. SADABS (Siemens Area Detector Absorption Corrections), version 2.10; Siemens Analytical X-ray Instruments, Inc.: Madison, WI, 2004.
57. Sheldrick, G. M. SHELXTL-Plus, release 6.14; Siemens Analytical X-ray Instruments, Inc.: Madison, WI, 2000-2003.
58. Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13.
59. Basis sets and pseudo-potentials were obtained from the Extensible Computational Chemistry Environment Basis set Database, version 2/25/04, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Science Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352.
60. Frisch, M. J. et al. Gaussian 98, Revision A.11; Gaussian, Inc.: Pittsburgh, PA, 2003.
61. Gauss View, release 3.0; Gaussian Inc.: Pittsburgh, PA, 2003.
62. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560-571.
63. Noury, S.; Krokidis, X.; Fuster, F.; Silvi, B. Comput. in Chem. 1999, 23, 597-604.
64. Matito, E.; Silvi, B.; Duran, M.; Sola, M. J. Chem. Phys. 2006, 125, 024301.
65. Amira 3.0; TGS, Template Graphics Software, Inc.: San Diego, CA, 2002.