The [2,5,12-C3B8H15]- anion, the first representative of the eleven-vertex hypho family of tricarbaboranes

Dalton Transactions

Volumn , Issue 12, 2007, Pages 1221-1228

  Londesborough, Michael G S ^a   Janoušek, Zbyněk ^a   Štíbr, Bohumil ^a   Hnyk, Drahomír ^a   Plešek, Jaromír ^a   Císařová, Ivana ^b  

^a INSTITUTE OF INORGANIC CHEMISTRY   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; MASS SPECTROMETRY; NEGATIVE IONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SILICA; SINGLE CRYSTALS; X RAY DIFFRACTION;

ALKALINE MEDIUM; DEGRADATIVE CONVERSION; MULTI-NUCLEAR NMR SPECTROSCOPY; TRICARBABORANES;

BORON COMPOUNDS;

EID: 33947100982     PISSN: 14779226     EISSN: 14779234     Source Type: Journal    
DOI: 10.1039/b618082e     Document Type: Article

References (70)

1. R. E. Williams Inorg. Chem. 1971 10 210
2. K. Wade J. Chem. Soc. D 1971 792
3. K. Wade Adv. Inorg. Chem. Radiochem. 1976 18 1
4. R. W. Rudolph Acc. Chem. Res. 1976 9 446 452
5. K. Wade M. E. O'Neill Comp. Organomet. Chem. 1987 1 25
6. R. E. Williams, in Electron Deficient Boron and Carbon Clusters, ed., G. A. Olah, K. Wade, and, R. E. Williams, Wiley, New York, 1991, pp. 11-93
7. See, for example: J. D. Kennedy, in The Borane, Carborane, Carbocation Continuum, ed., J. Casanova, Wiley, New York, 1998, p. 85
8. J. D. Kennedy and B. tíbr, in Current Topics in the Chemistry of Boron, ed., G. W. Kabalka, Royal Society of Chemistry, Cambridge, 1994, p. 285
9. R. L. Middaugh, in Boron Hydride Chemistry, ed., E. L. Muetterties, Academic Press, New York, 1975, p. 273
10. See, for example: J. D. Kennedy, in Advances in Boron Chemistry, ed., W. Siebert, Royal Society of Chemistry, Cambridge, 1997, p. 451
11. J. Bould W. Clegg S. J. Teat L. Barton N. P. Rath M. Thornton-Pett J. D. Kennedy Boron Chemistry at the Millennium (Special edn) Inorg. Chim. Acta 1999 289 95
12. M. G. S. Londesborough, E. J. MacLean, S. J. Teat, J. Bould, C. A. Kilner, M. Thornton-Pett and J. D. Kennedy, in Boron Chemistry at the Beginning of the 21st Century, A. N. Nesmeyanov Ins., Russian Academy of Sciences, Moscow, 2002
13. S. L. Shea J. Bould M. G. S. Londesborough S. D. Perera A. Franken D. L. Ormsby T. Jelínek B. tíbr J. Holub C. A. Kilner M. Thornton-Pett J. D. Kennedy Pure Appl. Chem. 2003 75 1239
14. See, for example: G. B. Dunks and M. F. Hawthorne, in Boron Hydride Chemistry, ed., E. L. Muetterties, Academic Press, New York, 1975, p. 383
15. B. tíbr J. Organomet. Chem. 2005 11 2694
16. A. E. Wille K. Su P. J. Carroll L. G. Sneddon J. Am. Chem. Soc. 1996 118 6407
17. J. Pleek T. Jelínek F. Mare S. Hemánek Collect. Czech. Chem. Commun. 1983 58 1534
18. T. Jelínek J. Pleek S. Hemánek B. tíbr Main Group Met. Chem. 1987 10 401
19. T. Jelínek J. Holub B. tíbr X. L. R. Fontaine J. D. Kennedy Collect. Czech. Chem. Commun. 1994 59 1584
20. R. R. Rietz R. Schaefer J. Am. Chem. Soc. 1973 95 6254
21. J. Pleek B. tíbr S. Hemánek Chem. Ind. (London) 1980 626
22. T. D. Getman C. B. Knobler M. F. Hawthorne Inorg. Chem. 1990 29 158
23. B. Grüner L. Mikuláek I. Císaová B. tíbr J. Organomet. Chem. 2005 690 2853
24. T. Onak J. Tseng M. Diaz D. Tran J. Arias S. Herrera D. Brown Inorg. Chem. 1993 32 487
25. M. G. S. Londesborough Z. Janouek B. tíbr I. Císaová J. Organomet. Chem. 2004 689 2702
26. R. A. Wiesboeck M. F. Hawthorne J. Am. Chem. Soc. 1964 86 1642
27. M. F. Hawthorne P. A. Wegner R. C. Stafford Inorg. Chem. 1965 4 1675
28. M. F. Hawthorne D. C. Young P. M. Garrett D. A. Owen S. G. Schwerin F. N. Tebbe P. A. Wegner J. Am. Chem. Soc. 1968 90 862
29. A. E. Reed R. B. Weinstock F. Weinhold J. Chem. Phys. 1985 83 735
30. J. Holub B. tíbr Z. Janouek J. D. Kennedy M. Thornton-Pett Inorg. Chim. Acta 1994 221 5
31. The nearest-neighbour separations of the optimised geometries of compounds 2, 3, and 4 do not differ significantly from those computed for many related boranes and carboranes, i.e. they span the intervals of 1.71-1.86 Å for B-B and 1.58-1.69 Å for C-B (C-C in 4 was computed to be 1.534 Å, a value very close to that which appears in alkanes). The only exceptions are the extremely long B-B distances in 2 and 3: 2.000 Å for B(11)-B(14) and 1.949 Å for B(4)-B(11) in 2 and 3, respectively. The first distance is in very good accord with 2.009(2) Å as determined by the single-crystal X-ray diffraction analysis. The optimised geometries served as inputs for magnetic properties calculations. Comparisons of calculated shifts with experimental values reveal satisfactory agreement and, therefore, the calculations provide a good ground for believing that the RMP2(fc)/6-31G* internal coordinates can be deemed as good representations of the molecular geometries for these three compounds in their solutions
32. B. tíbr J. Pleek S. Hemánek Chem. Ind. (London) 1972 649
33. Z. Janouek J. Pleek S. Hemánek B. tíbr Polyhedron 1985 4 1797
34. P. v. R. Schleyer K. Najafian Inorg. Chem. 1998 17 3454
35. I. D. Mackie H. E. Robertson D. W. H. Rankin M. A. Fox J. M. Malget Inorg. Chem. 2004 43 5387
36. P. Pyykkö Chem. Rev. 1988 88 563
37. S. Hemánek Inorg. Chim. Acta 1999 289 20
38. A. Laromaine F. Teixidor C. Vinas Angew. Chem., Int. Ed. 2005 44 2220
39. B. tíbr J. Holub M. Bakardjiev Z. Janouek Dalton Trans. 2007 581 584
40. M. Bown B. Grüner B. tíbr X. L. R. Fontaine M. Thornton-Pett J. D. Kennedy J. Organomet. Chem. 2000 614-615 269
41. B. tíbr J. Organomet. Chem. 2005 690 2694
42. A. S. F. Boyd A. Burke D. Ellis D. Ferrer B. T. Giles M. A. Laguna R. McIntosh S. A. Macgregor D. L. Ormsby G. M. Rosair F. Schmidt N. M. M. Wilson A. J. Welch Pure Appl. Chem. 2003 75 1325 1333
43. A. Burke D. Ellis B. T. Giles B. E. Hodson S. A. MacGregor G. M. Rosair A. J. Welch Angew. Chem., Int. Ed. 2003 42 225 226
44. B. Grüner B. tíbr R. Kivekäs R. Sillanpää P. Stopka F. Teixidor C. J. Viñas Chem.-Eur. J. 2003 9 6115
45. A. Altomare G. Cascarano C. Giacovazzo A. Guagliardi M. C. Burla G. Polidori M. Camalli J. Appl. Crystallogr. 1994 27 435
46. R. H. Blessing J. Appl. Crystallogr. 1997 30 421
47. A. L. Spek J. Appl. Crystallogr. 2003 36 7
48. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez and J. A. Pople, Gaussian 03, Revision B.03, Gaussian Inc., Pittsburgh, PA, 2003
49. A. D. Becke Phys. Rev. A 1988 38 3098
50. J. P. Perdew Phys. Rev. B 1986 33 8822
51. J. P. Perdew Phys. Rev. B 1986 34 7406
52. W. J. Hehre R. Ditchfield J. A. Pople J. Chem. Phys. 1972 56 2257
53. P. C. Hariharan J. A. Pople Theor. Chim. Acta 1973 28 213
54. See for example: W. Koch and M. C. Holthausen, in A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000
55. C. J. Barden J. C. Rienstra-Kiracofe H. F. Schaefer J. Chem. Phys. 2000 113 690
56. M. Bühl S. Grigoleit Organometallics 2005 24 1516
57. M. Bühl D. Hnyk J. Macháek Chem.-Eur. J. 2005 11 4109
58. R. Ditchfield Mol. Phys. 1974 27 789
59. K. Wolinski J. F. Hinton P. Pulay J. Am. Chem. Soc. 1990 112 8251
60. J. R. Cheeseman G. W. Trucks T. A. Keith M. J. Frisch J. Chem. Phys. 1996 104 5497
61. B. Grüner D. Hnyk I. Císaová Z. Plzák B. tíbr J. Chem. Soc., Dalton Trans. 2002 2954
62. J. Holub M. Bakardjiev B. tíbr D. Hnyk O. L. Tok B. Wrackmeyer Inorg. Chem. 2002 41 2817
63. T. Jelínek B. tíbr J. D. Kennedy D. Hnyk M. Bühl M. Hofmann Dalton Trans. 2003 1326
64. A. D. Becke J. Chem. Phys. 1993 98 5648
65. C. Lee W. Yang R. G. Parr Phys. Rev. B 1988 37 785
66. W. Kutzelnigg, U. Fleischer and M. Schindler, in NMR Basic Principles and Progress, Springer-Verlag, Berlin, 1990, vol. 23, pp. 165-262
67. M. Bühl Chem. Phys. Lett. 1997 267 251
68. M. Bühl S. Gaemers C. J. Elsevier Chem.-Eur. J. 2000 6 3272
69. M. Bühl, in Calculation of NMR and ESR Parameters. Theory and Applications, ed., M. Kaupp, M. Bühl, and, V. G. Malkin, Wiley-VCH, Weinheim, 2004, p. 421
70. M. Bühl J. Holub D. Hnyk J. Macháek Organometallics 2006 25 2173