Molecular structures of arachno-heteroboranes with decaborane frameworks: Two Cs-symmetrical azacarba- and carbathiaboranes

Inorganic Chemistry

Volumn 45, Issue 20, 2006, Pages 8442-8446

  Hnyk, Drahomír ^a   Holub, Josef ^a   Hayes, Stuart A ^b   Robinson, Mark F ^b   Wann, Derek A ^b   Robertson, Heather E ^b   Rankin, David W H ^b  

^a INSTITUTE OF INORGANIC CHEMISTRY   (Czech Republic)

^b UNIVERSITY OF EDINBURGH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33750310944     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic061253h     Document Type: Article

References (41)

1. Kendall, D. S.; Lipscomb W. N. Inorg. Chem. 1973, 12, 546 and references therein.
2. For a definition of isoelectrolobal, see, for example: Beckett, M. A.; Crook, J. E.; Greenwood, N. N.; Kennedy, J. D. J. Chem. Soc., Dalton Trans. 1986, 1879.
3. Fontaine, X. L. R.; Kennedy, J. D.; Thornton-Pett, M.; Nestor, K.; Štíbr, B.; Jelínek, T.; Baše, K. J. Chem. Soc., Dalton Trans. 1990, 2887.
4. (a) Hertler, W. R.; Klanberg, F.; Muetterties, E. L. Inorg. Chem. 1967, 6, 1696.
5. (b) Baše, K.; Hanousek, F.; Štíbr, B.; Plešek, J.; Lyčka, J. J. Chem. Soc., Chem. Commun. 1981, 1163.
6. (c) Baše, K. Collect. Czech. Chem. Commun. 1983, 48, 2593.
7. (a) Rudolph, R. W.; Pretzer, R. W. Inorg. Synth. 1983, 22, 226.
8. (b) Siedle, A. R.; Bodner, G. M.; Garber, A. R.; McDowell, D.; Todd, L. J. Inorg. Chem. 1977, 13, 1756.
9. (c) Bown, M.; Fontaine, X. L. R.; Kennedy, J. D. J. Chem. Soc., Dalton Trans. 1988, 1467.
10. Štíbr, B.; Plešek, J.; Heřmánek, S. Collect. Czech. Chem. Commun. 1974, 39, 1805.
11. Štíbr, B.; Kennedy, J. D.; Jelínek, T. J. Chem. Soc., Chem. Commun. 1990, 1309.
12. Friesen, G. D.; Barriola, A.; Todd, L. J. Chem. Ind. 1978, 631.
13. Holub, J.; Jelínek, T.; Plešek, J.; Štíbr, B.; Heřmánek, S.; Kennedy, J. J. Chem. Soc., Chem. Commun. 1991, 1389.
14. Ott, J. J.; Gimarc, B. M. J. Am. Chem. Soc. 1986, 108, 4303.
15. (a) For well-known drawbacks of the Mulliken approach, see, for example: Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735. Using Mulliken charges resulted in a different charge distribution within 1 as compared with the NPA picture, B(6, 9) being the most negative (-0.309) according to the latter approach,
16. (b) Also, in 1, the B(8)-B(9) bond length and the B(8)-B(9)-B(10) angle were computed to be 189.4 pm and 101.5°, respectively. The B(5)-B(10) and B(4)-B(9) separations converged to 186.7 and 174.9 pm [RMP2-(fc)/6-31G*]. For all these results, see: Hnyk, D.; Holub, J. Collect. Czech. Chem. Commun. 2002, 67, 813.
17. (a) Bühl, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1992, 114, 477.
18. s structure: Schleyer, P. v. R.; Bühl, M.; Fleischer, U.; Koch, W. Inorg. Chem. 1990, 29, 153.
19. 10: Bausch, J. W.; Prakash, G. K. S.; Bühl, M.; Schleyer, P. v. R.; Williams, R. E. Inorg. Chem. 1992, 31, 3060.
20. 12: Hnyk, D.; Bühl, M.; Schleyer, P. v. R.; Volden, H. V.; Gundersen, S.; Müller, J.; Paetzold, P. Inorg. Chem. 1993, 32, 2442.
21. For further references, see: (e) Bühl, M.; Schleyer, P. v. R. in: Electron Deficient Boron and Carbon Clusters; Olah, G. A., Wade, K., Williams, R. E., Eds.; Wiley: New York, 1991; Chapter 4, p 113.
22. (f) Diaz, M.; Jaballas, T.; Arias, J.; Lee, H.; Onak, T. J. Am. Chem. Soc. 1996, 118, 4405 and references therein.
23. (g) Bühl, M. NMR Chemical Shift Computation: Structural Applications. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., Schreiner, P. R., Eds.; John Wiley and Sons: Chichester, UK, 1998; Vol. 3, p 1835.
24. The most recent applications of the ab initio/GIAO/NMR method: (h) Holub, J.; Jelínek, T.; Hnyk, D.; Plzák, Z.; Císař ová, I.; Bakardjiev, M.; Štíbr, B. Chem. Eur. J. 2001, 7, 1546.
25. (i) Štíbr, B.; Tok, O. L.; Milius, W.; Bakardjiev, M.; Holub, J.; Hnyk, D.; Wrackmeyer, B. Angew. Chem., Int. Ed. 2002, 41, 2126.
26. Hnyk, D.; Bühl, M.; Holub, J.; Hayes, S. A.; Wann, D. A.; Mackie, I. D.; Borisenko, K. B.; Robertson, H. E.; Rankin, D. W. H. Inorg. Chem. 2006, 45, 6014.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.03; Gaussian, Inc.: Wallingford, CT, 2004.
28. Huzinaga, S. Approximate Atomic Wave Functions; University of Alberta: Edmonton, Canada, 1971.
29. Wiberg, K. Tetrahedron 1968, 24, 1083.
30. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1.
31. Huntley, C. M.; Laurenson, G. S.; Rankin, D. W. H. J. Chem. Soc., Dalton Trans. 1980, 954.
32. Fleischer, H.; Wann, D. A.; Hinchley, S. L.; Borisenko, K. B.; Lewis, J. R.; Mawhorter, R. J.; Robertson, H. E.; Rankin, D. W. H. Dalton Trans. 2005, 3221.
33. Hinchley, S. L.; Robertson, H. E.; Borisenko, K. B.; Turner, A. R.; Johnston, B. F.; Rankin, D. W. H.; Ahmadian, M.; Jones, J. N.; Cowley, A. H. Dalton Trans. 2004, 2469.
34. Ross, A. W.; Fink, M.; Hilderbrandt, R. International Tables for Crystallography; Wilson, A. J. C., Ed.; Kluwer Academic Publishers: Dordrecht, Boston, and London, 1992; Vol. C, p 245.
35. (a) Mitzel, N. W.; Smart, B. A.; Blake, A. J.; Robertson, H. E.; Rankin D. W. H. J. Phys. Chem. 1996, 100, 9339.
36. (b) Blake, A. J.; Brain, P. T.; McNab, H.; Miller, J.; Morrison, C. A.; Parsons, S.; Rankin, D. W. H.; Robertson, H. E.; Smart, B. A. J. Phys. Chem. 1996, 100, 12280.
37. (c) Mitzel, N. W.; Rankin, D. W. H. Dalton Trans. 2003, 3650.
38. Sipachev, V. A. J. Mol. Struct. (THEOCHEM) 1985, 121, 143.
39. Williams, R. E. Adv. Inorg. Chem. Radiochem. 1976, 18, 95.
40. Jelínek, T.; Štíbr, B.; Kennedy, J. D.; Hnyk, D.; Bühl, M.; Hofmann, M. J. Chem. Soc., Dalton Trans. 2003, 1326.
41. Gaines, D. F.; Nelson, C. K.; Kunz, J. C.; Morris, J. H.; Reed, D. Inorg. Chem. 1984, 23, 3252.