Computational studies of the reactions of B10H13 - with alkynes and olefins: Pathways for dehydrogenative alkyne-insertion and olefin-hydroboration reactions

Inorganic Chemistry

Volumn 47, Issue 20, 2008, Pages 9216-9227

  Chang, Won Yoon ^a   Kusari, Upal ^a   Sneddon, Larry G ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 55249090447     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic8010019     Document Type: Article

References (22)

1. Li, Y.; Carroll, P. J.; Sneddon, L. G. Inorg. Chem. 2008, 47, 9193-9202.
2. Kusari, U.; Carroll, P. J.; Sneddon, L. G. Inorg. Chem. 2008, 47, 9203-9215.
3. Frisch, M. J.; Tracks, 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.; 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.05; Gaussian, Inc.: Pittsburgh PA, 2003.
4. Merrick, J. P.; Moran, D.; Radom, L. J. Phys. Chem. A 2007, 111, 11683-11700.
5. Small computed energy inversions between confirmed transition-states and intermediates on relatively flat potential energy surfaces are not uncommon when using different computational methods, for example, see: (a) Figure 2 in Domingo, L. R.; Oliva, M.; Andres, J. J. Org. Chem. 2001, 66, 6151-6157.
6. (b) Figure 7b in Wu, R.; McMahon, T. B. J. Am. Chem. Soc. 2008, 130, 3065-3078.
7. (c) Figure 4 in Sayin, H.; McKee, M. L. Inorg. Chem. 2007, 46, 2883-2891.
8. Graybill, B. M.; Pitochelli, A. R.; Hawthorne, M. F. Inorg. Chem. 1962, 1, 622-626.
9. Sneddon, L. G.; Huffman, J. C.; Schaeffer, R. O.; Streib, W. E. Chem. Commun. 1972, 8, 474-5.
10. Wynd, A. J.; Welch, A. J. Acta Crystallogr. 1989, C45, 615-617.
11. Siedle, A. R.; Bodner, G. M.; Todd, L. J. J. Inorg. Nucl. Chem. 1971, 33, 3671-3676.
12. Hofmann, M.; Schleyer, P. v. R. Inorg. Chem. 1998, 37, 5557-5565.
13. McKee, M. L. Inorg. Chem. 1994, 33, 6213-6218.
14. Meneghelli, B. J.; Canter, B. N.; Rudolph, R. W. J. Am. Chem. Soc. 1980, 102, 4355-4360.
15. (a) McKee, M. L. J. Am. Chem. Soc. 1995, 117, 8001-8009.
16. (b) McKee, M. L. J. Am. Chem. Soc. 1996, 118, 421-428.
17. (a) Su, K.; Carroll, P. J.; Sneddon, L. G. J. Am. Chem. Soc. 1993, 115, 10004-10017.
18. (b) Su, K; Barnum, B.; Carroll, P. J.; Sneddon, L. G. J. Am. Chem. Soc. 1992, 114, 2730-2731.
19. (a) Bohlmann, F.; Bresinsky, E. Chem. Ber. 1964, 97, 2109-2117.
20. (b) Dickstein, J. I.; Miller, S. I. In The Chemistry of the Carbon-Carbon Triple Bond; Patai, S., Ed.; Wiley: New York, 1978; Chapter 19, pp 813-955.
21. (a) Bühl, M; McKee, M. L. Inorg. Chem. 1998, 37, 4953-4958.
22. (b) Hommes, N. J. R. v. E.; Schleyer, P. v. R. J. Org. Chem. 1991, 56, 4074-4076.