Ab Initio Study of the Mechanisms of Rearrangements in C2B4H6 and C2B5H7

Journal of the American Chemical Society

Volumn 110, Issue 16, 1988, Pages 5317-5321

  McKee, Michael L ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000783523     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00224a014     Document Type: Article

References (44)

1. Onak, T.; Drake, R. P.; Dunks, G. B. Inorg. Chem. 1964, 3, 1686.
2. Onak, T.; Fung, A. P.; Siwapinyoyos, G.; Leach, J. B. Inorg. Chem. 1979, 18, 2878—2882.
3. Oh, B.; Onak, T. Inorg. Chem. 1982, 21, 3150–3154.
4. Abdou, Z. J.; Abdou, G.; Onak, T.; Lee, S. Inorg. Chem. 1986, 25, 2678–2683.
5. Ng, B.; Onak, T.; Banuelos, T.; Gomez, F.; Distefano, W. Inorg. Chem. 1985, 24, 4091–4096.
6. Ng, B.; Onak, T.; Fuller, K. Inorg. Chem. 1985, 24, 4371–4376.
7. Abdou, Z. J.; Soltis, M.; Oh, B.; Siwap, G.; Banuelos, T.; Nam, W. Onak, T. Inorg. Chem. 1985, 24, 2363–2367.
8. Nam, W.; Onak, T. Inorg. Chem. 1987, 26, 48–52.
9. Takimoto, C.; Siwapinyoyos, G.; Fuller, K.; Fung, A. P.; Liauw, L.; Jarvis, W.; Millhauser, G.; Onak, T. Inorg. Chem. 1980, 19, 107–110.
10. Odom, J. D. In Comprehensive Organometallic Chemistry; Pergamon: Oxford, England, 1982; Vol. 1, pp 411–457.
11. Fehlner, T. P.; Housecroft, C. E. In Molecular Structures and Energetics; Liebman, J. F., Greenberg, A., Eds.; Verlag Chemie International: Deerfield Beach, FL, 1984; Vol 1.
12. Gimarc, B. M.; Ott, J. J. In Graph Theory and Topology in Chemistry; King, R. B., Rouvrag, D. H., Eds.; Elsevier: New York, 1987; pp 285–301.
13. Ott, J. J.; Gimarc, B. M. J. Comput. Chem. 1986, 7, 673–692.
14. Gimarc, B. M.; Ott, J. J. J. Am. Chem. Soc. 1987, 109, 1388–1392.
15. Gimarc, B. M.; Ott, J. J. Inorg. Chem. 1986, 25, 2708–2711.
16. Gimarc, B. M.; Ott, J. J. Inorg. Chem. 1986, 25, 83–85.
17. King, R. B.; Rouvray, D. H. J. Am. Chem. Soc. 1977, 99, 7834–7840.
18. King, R. B. Inorg. Chim. Acta 1981, 49, 237–240.
19. King, R. B. Theor. Chim. Acta 1984, 64, 439. King, R. B. Inorg. Chem. 1985, 24, 1716.
20. Wales, D. J.; Stone, A. J. Inorg. Chem. 1987, 26, 3845–3850.
21. Recently a new mechanism has been proposed for rearrangement in polyhedra called the single edge cleavage process (SEC). The rearrangement can be viewed as a capped-bridged-capped rearrangement. Johnson, B. F. C. J. Chem. Soc., Chem. Commun. 1986, 27–30.
22. Lipscomb, W. N. Science 1966, 153, 373–378.
23. Camp, R. N.; Marynick, D. S.; Graham, G. D.; Lipscomb, W. N. J. Am. Chem. Soc. 1978, 100, 6781–6783.
24. McKee, M. L. THEOCHEM, in press.
25. McKee, M. L.; Lipscomb, W. N. Inorg. Chem. 1981, 20, 4452.
26. McKee, M. L.; Lipscomb, W. N. Inorg. Chem. 1981, 20, 4442.
27. McKee, M. L.; Lipscomb, W. N. Inorg. Chem. 1982, 21, 2846.
28. McKee, M. L.; Lipscomb, W. N. Inorg. Chem. 1985, 24, 765.
29. Binkley, J. S.; Frisch, M.; Raghavachari, K.; Fluder, E.; Seeger, R.; Pople, J. A. Gaussian 82; Carnegie-Mellon University.
30. Gaussian 86, Frisch, M. et al., Carnegie-Mellon Quantum Chemistry Publishing Unit, Carnegie-Mellon University, Pittsburgh, PA 15213.
31. References to basis sets and methods used are collected here. 3-21G basis: Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939. 6-31G basis: Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. 6-31G* basis: Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213. Gordon, M. S. Chem. Phys. Lett. 1980, 76, 163. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; Defrees, D. J.; Pople, J. A. J. Chem. Phys. 1977, 77, 3654. MP2 correlation treatment: Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618. Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. Symp. 1976, 10, 1. CPHF: Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int. J. Quantum Chem. Sym. 1979, 13, 225.
32. McKee, M. L.; Lipscomb, W. N. J. Am. Chem. Soc. 1981, 103, 4673. (b) Nobes, R. H.; Bouma, W. J.; Radom, L. Chem. Phys. Lett. 1982, 89, 497. (c) McKee, M. L.; Liscomb, W. N. Inorg. Chem. 1985, 24, 762.
33. McNeill, E. A.; Gallaher, K. L.; Scholer, F. R.; Bauer, S. H. Inorg. Chem. 1973, 12, 2108.
34. Beaudet, R. A.; Poynter, R. L. J. Chem. Phys. 1970, 53, 1899.
35. Beaudet, R. A.; Poynter, R. L. J. Chem. Phys. 1965, 43, 2166.
36. 6 geometries are reported. Whelan, T.; Brint, P. J. Chem. Soc. Faraday Trans. 2 1985, 81, 267–276.
37. 7 geometries are reported. McKee, M. L., submitted.
38. Cheung, C. C. S.; Beaudet, R. A.; Segal, G. A. J. Am. Chem. Soc. 1970, 92, 4158.
39. Halgren, T. A.; Pepperberg, I. M.; Lipscomb, W. N. J. Am. Chem. Soc. 1975, 97, 1248–1250.
40. Halgren, T. A.; Kleier, D. A.; Hall, J. H.; Brown, L. D.; Lipscomb, W. N. J. Am. Chem. Soc. 1978, 100, 6595–6608.
41. Johnston, R. L.; Mingos, D. M. P. Inorg. Chem. 1986, 25, 3321–3323.
42. Jemmis, E. D. J. Am. Chem. Soc. 1982, 104, 7017.
43. Dewar, M. J. S.; McKee, M. L. J. Am. Chem. Soc. 1977, 99, 5231.
44. Beck, J. S.; Kahn, A. P.; Sneddon, L. G. Organometallics 1986, 5, 2552–2553.