Stone-Wales rearrangement pathways from the hinge-opened [2+2] C60 dimer to IPR C120 fullerenes. Vibrational analysis of intermediates

Fullerene Science and Technology

Volumn 6, Issue 2, 1998, Pages 319-338

  Ueno, Hiroshi ^a   Osawa, Shuichi ^b   Osawa, Eiji ^a   Takeuchi, Kazuo ^b  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b INST OF PHYS AND CHEMICAL RESEARCH   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER GRAPHICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; SPECTROSCOPIC ANALYSIS;

STONE WALES REARRANGEMENT;

FULLERENES;

EID: 0032023635     PISSN: 1064122X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10641229809350204     Document Type: Article

References (25)

1. Ōsawa, S.; Sakai, M.; Ōsawa, E. J. Phys. Chem. A, 1997, 101, 1378.
2. Table 1 of ref. 1.
3. Wang, G. W., Komatsu, K., Murata, Y., and Shiro, M., Nature, 1997, 387, 583.
4. It is noteworthy that, among the previously reported computations, Scuseria's results, 1.585 Å for C1-C2 and 1.575(5) Å for C1-C1' by LDA method using 3-21G basis functions, agree perfectly well with the X-ray data: Scuseria, G. E. Chem. Phys. Lett. 1996, 257, 583.
5. Honda, K.; Ōsawa, E.; Slanina, Z.; Matsumoto, T. Fullerene Sci. Technol. 1996, 4, 819.
6. 60: Thiel, W. presented before the 1997 Joint International Meeting of the Electrochemical Society and the International Society of Electrochemistry, Aug. 31-Sept. 5, 1997, Paris, Abstracts Vol. 97-2, p. 1551.
7. Ōsawa, E.; Ueno, H.; Yoshida, M.; Nishiyama, M., submitted for publication in J. Chem. Soc., Perkin Trans 2.
8. (a) Ōsawa, E.; Honda, K. Fullerene Sci. Technol. 1996, 4, 939.
9. (b) Ōsawa, E.; Slanina, Z.; Honda, K.; Zhao, X. Fullerene Sci. Technol. in press.
10. (c) Ōsawa, E.; Slanina, Z.; Honda, K.; Zhao, X. in 'Proceedings of the Symposium on Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials', Vol. 5, Ruoff, R. S.; Kadish, K. M. (Eds.), Electrochemical Society: Pennington, N. J., 1997, Proceedings Volume 98-x, in press.
11. (d) Ōsawa, E.; Slanina, Z.; Zhao, X. manuscript in preparation.
12. (a) Ōsawa, S.; Onoe, J.; Takeuchi, K. Fullerene Sci Technol. in press.
13. (b) Lebedkin, S.; Ballenweg, S.; Gross, J.; Taylor, R.; Krätchmer, W. Tetrahedron Lett. 1995, 36, 4971.
14. (c) Smith, A B.; Tokuyama, H.; Strongin, R. M.; Furst, G. T.; Romanow, W. J.; Chait, B. T.; Mirza, U. A.; Haller, I. J. Am. Chem. Soc. 1995, 117, 9359.
15. (d) Gromov, A.; Lebedkin, S.; Ballenweg, S.; Avent, A. G.; Taylor, R.; Krätchmer, W. J. Chem. Soc., Chem. Commun. 1997,209.
16. (e) Yeretzian, C; Hansen, K.; Diederich, F.; Whetten, R. L. Nature 1992, 359, 44.
17. According to semiempirical calculations, 3 is considerably more stable than 1 and 2: Ōsawa, S.; Ōsawa, E.; Hirose, Y. Fullerene Sci. Technol. 1995, 3, 565.
18. 100 as described in ref. 7.
19. MOPAC version 6.01 by J. J. P. Stewart was obtained from the Japan Chemistry Program Exchange, 1-7-12 Nishinenishi, Tsuchiura-shi, Ibaraki-ken, 300, Japan; homepage http://jcpe.chem.ocha.ac.jp/. Program No. P049.
20. Kuramshina, G.; Weinhold, F. J. Mol. Struct. 1997, 410, 457.
21. Using PM3 Hamiltonian, Stewart similarly determined a reduction factor of 0.85: Stewart, J. J. P.; Coolidge, M. B. J. Comput. Chem. 1991, 72, 1157.
22. Fujita, M.; Yoshida, M.; Ōsawa, E. Fullerene Sci. Technol. 1995, 3, 93.
23. Yoshida, M.; Goto, H.; Hirose, Y.; Zhao, X.; Ōsawa, E. Electron. J. Theor. Chem. 1997, 1, 163.
24. Onoe, J.; Takeuchi, K. Phys. Rev. B, 1996, 54, 6167.
25. Simulated infrared spectra of all of the intermediate structures given in FIG 1 and Table 2 may be obtained from the correspondence author upon request.