Validity of the weighted HOMO–LUMO energy separation as an index of kinetic stability for fullerenes with up to 120 carbon atoms

Abstract

The T value, a general index of kinetic stability defined as a HOMO–LUMO energy separation multiplied by the number of conjugated atoms, can be evaluated meaningfully for isolated-pentagon isomers of fullerenes with up to 120 carbon atoms. Fullerenes with 60+6k carbon atoms have one or more isolated-pentagon isomers with very large T values. Here, k is zero or any integer larger than unity.

References

1. D. E. Manolopoulos, J. C. May and S. E. Down, Chem. Phys. Lett., 1991, 181, 105.
2. X. Liu, T. G. Schmalz and D. J. Klein, Chem. Phys. Lett., 1992, 188, 550.
3. J. Aihara, J. Am. Chem. Soc., 1995, 117, 4130.
4. M. D. Diener and J. M. Alford, Nature (London), 1998, 393, 668.
5. B. A. Hess, Jr. and L. J. Schaad, J. Am. Chem. Soc., 1971, 93, 2413.
6. R. C. Haddon and T. Fukunaga, Tetrahedron Lett., 1980, 21, 1191.
7. T. G. Schmalz, W. A. Seitz, D. J. Klein and G. E. Hite, J. Am. Chem. Soc., 1988, 110, 1113.
8. Z. Zhou and R. G. Parr, J. Am. Chem. Soc., 1989, 111, 7371.
9. P. Fowler, Nature (London), 1991, 350, 20.
10. J. Aihara, Theor. Chem. Acc., in press.
11. K. Fukui, T. Yonezawa and C. Nagata, Bull. Chem. Soc. Jpn., 1954, 27, 423.
12. K. Fukui, T. Yonezawa and C. Nagata, J. Chem. Phys., 1967, 26, 831.
13. A. Streitwieser, Jr., Molecular Orbital Theory for Organic Chemists, Wiley, New York, 1961, ch. 11.
14. J. Aihara, J. Am. Chem. Soc., 1976, 98, 2750.
15. I. Gutman, M. Milun and N. Trinajstić, J. Am. Chem. Soc., 1977, 99, 1692.
16. H. W. Kroto, Nature (London), 1987, 329, 529.
17. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes, Oxford University Press, Oxford, 1995.
18. M. Yoshida, Doctoral Dissertation, Toyohashi University of Technology, Toyohashi, 1996.
19. W. Krätschmer, L. D. Lamb, K. Fostiropoulos and D. R. Huffman, Nature (London), 1990, 347, 354.
20. F. Diederich, R. L. Whetten, C. Thilgen, R. Ettl, I. Chao and M. Alvarez, Science, 1991, 254, 1768.
21. K. Kikuchi, N. Nakahara, T. Wakabayashi, S. Suzuki, H. Shiromaru, Y. Miyake, K. Saito, I. Ikemoto and Y. Achiba, Nature (London), 1992, 357, 142.
22. D. E. Manolopoulos, P. W. Fowler, R. Taylor, H. W. Kroto and D. R. M. Walton, J. Chem. Soc., Faraday Trans., 1992, 88, 3117.
23. Y. Achiba, K. Kikuchi, Y. Aihara, T. Wakabayashi, Y. Miyake and M. Kainosho, Science and Technology of Fullerene Materials, ed. P. Bernier, D. S. Bethune, L. Y. Chiang, T. W. Ebbesen, R. M. Metzger and J. W. Mintmire, Materials Research Society, Pittsburgh, 1995, p. 3.
24. S. Okada and S. Saito, Chem. Phys. Lett., 1996, 252, 94.
25. J. Aihara, S. Oe, M. Yoshida and E. Ōsawa, J. Comput. Chem., 1996, 17, 1387.
26. J. Aihara, J. Math. Chem., 1996, 19, 231.
27. P. W. Fowler and J. I. Steer, J. Chem. Soc., Chem. Commun., 1987, 1403.
28. J. Aihara, T. Yamabe and H. Hosoya, Synth. Met., 1994, 64, 309.
29. J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives, Oxford University Press, Oxford, 1995.