Theoretical investigations on relative stabilities of fullerene C94

Journal of Chemical Physics

Volumn 118, Issue 23, 2003, Pages 10534-10540

  Zhao, Xiang ^a   Slanina, Zdenek ^b   Goto, Hitoshi ^a   Osawa, Eiji ^c  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^c NanoCarbon Research Institute   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; HIGH TEMPERATURE PROPERTIES; ISOMERS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; STATISTICAL MECHANICS; STRUCTURE (COMPOSITION); THERMODYNAMIC STABILITY;

DENSITY FUNCTIONAL THEORY; HARMONIC VIBRATIONAL ANALYSES; MOLECULAR ELECTRONIC CIRCULAR DICHROISM; QUANTUM CHEMICAL METHOD; SEMIEMPIRICAL MOLECULAR ORBITAL METHODS;

FULLERENES;

EID: 0038542950     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1574011     Document Type: Article

References (41)

1. W. Kratschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature (London) 347, 354 (1990).
2. F. Diederich, R. Ettl, Y. Rubin, R. L. Whetten, R. Beck, M. Alvarez, S. Anz, D. Sensharma, F. Wudl, K. C. Khemani, and A. Koch, Science (Washington, DC, U.S.) 252, 548 (1991).
3. F. Diederich, R. L. Whetten, C. Thilgen, R. Ettl, I. Chao, and M. M. Alvarez, Science (Washington, DC, U.S.) 254, 1768 (1991).
4. J. F. Anacleto, R. K. Boyd, S. Pleasance, M. A. Quilliam, J. B. Howard, A. L. Lafleur, and Y. Makarovsky, Can. J. Chem. 70, 2558 (1992).
5. H. W. Kroto, Nature (London) 329, 529 (1987).
6. D. E. Manolopoulos and P. W. Fowler, J. Chem. Phys. 96, 7603 (1992).
7. P. W. Fowler and D. E. Manolopoulos, An Atlas of Fullerenes (Clarendon Oxford, 1995).
8. M. Yoshida and E. Osawa, Bull. Chem. Soc. Jpn. 68, 2073 (1995)
9. M. Yoshida and E. Osawa, Bull. Chem. Soc. Jpn. 68 2083 (1995).
10. Y. Achiba, K. Kikuchi, Y. Aihara, T. Wakabayashi, Y. Miyake, and M. Kainosho, in Science and Technology of Fullerene Materials, edited by 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.
11. Y. Achiba, K. Kikuchi, Y. Aihara, T. Wakabayashi, Y. Miyake, and M. Kainosho, in The Chemical Physics of Fullerenes 10 (and 5) Years Later, edited by W. Andreoni (Kluwer Academic, Dordrecht, 1996), p. 139.
12. R. Mitsumoto, H. Oji, Y. Yamamoto, K. Asato, Y. Ouchi, H. Shinohara, K. Seki, K. Umishita, S. Hino, S. Nagase, K. Kikuchi, and Y. Achiba, J. Phys. IV 7, C2 (1997).
13. H. Richter, K. Taghizadeh, W. J. Grieco, A. J. Lafleur, and J. B. Howard, J. Phys. Chem. 100, 19603 (1996).
14. H. Richter, A. J. Labrocca, W. J. Grieco, K. Taghizadeh, A. L. Lafleur, and J. B. Howard, J. Phys. Chem. B 101, 1556 (1997).
15. B. L. Zhang, C. Z. Wang, and K. M. Ho, Chem. Phys. Lett. 193, 225 (1992).
16. B. L. Zhang, C. Z. Wang, K. M. Ho, C. H. Xu, and C. T. Chan, J. Chem. Phys. 98, 3095 (1993).
17. J. Cioslowski, N. Rao, and D. Moncrieff, J. Am. Chem. Soc. 122, 8265 (2000).
18. Z. Slanina, X. Zhao, and E. Osawa, Adv. Strained Interesting Org. Mol. (JAI, Connecticut, 1999), Vol. 7, p. 185.
19. Z. Slanina, X. Zhao, P. Deota, and E. Osawa, in Fullerenes: Chemistry, Physics, and Technology, edited by K. M. Kadish and R. S. Ruoff (Wiley, New York, 2000), Chap. 6, p. 283.
20. Z. Slanina, X. Zhao, P. Deota, and E. Osawa, J. Mol. Model. [Electronic Publication] 6, 312 (2000).
21. X. Zhao, H. Ueno, Z. Slanina, and E. Osawa, in Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, edited by K. M. Kadish and R. S. Ruoff (The Electrochemical Society, Pennington, 1997), Vol. 5, p. 155.
22. Z. Slanina, F. Uhlik, X. Zhao, and E. Osawa, J. Chem. Phys. 113, 4933 (2000).
23. M. J. S. Dewar, C. Jie, and J. Yu, Tetrahedron 49, 5003 (1993).
24. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
25. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
26. M. J. S. Dewar and W. J. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
27. AMPAC, version 6.55, Semichem, Inc., Shavnee, KS 66222, 1997.
28. J. J. P. Stewart, MOPAC 2000, version 1.06, Fujitsu Limited, Tokyo, Japan, 1999.
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.11, Gaussian, Inc., Pittsburgh, PA, 2001.
30. W. J. Hehre, L. Radom, P. R. von Schleyer, and J. A. Pople, Ab initio Molecular Orbital Theory (Wiley, New York, 1986).
31. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
32. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
33. M.-L. Sun, Z. Slanina, S.-L. Lee, F. Uhlik, and L. Adamowicz, Chem. Phys. Lett. 246, 66 (1995).
34. Z. Slanina, Int. Rev. Phys. Chem. 6, 251 (1987).
35. E. Osawa, H. Ueno, M. Yoshida, Z. Slanina, X. Zhao, M. Nishiyama, and H. Saito, J. Chem. Soc., Perkin Trans. 2 1998, 943.
36. J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives (Oxford University Press, Oxford, 1995).
37. 94, MRS Boston 1998 Fall Meeting (Materials Research Society, Pittsburgh, 1998), Abstract S2.2.
38. Z. Slanina, X. Zhao, S.-L. Lee, and E. Osawa, Chem. Phys. 219, 193 (1997).
39. H. Goto, N. Harada, J. Crassous, and F. Diederich, J. Chem. Soc., Perkin Trans. 2 1998, 1719.
40. X. Zhao, K. Yamashita, and H. Goto (unpublished).
41. 94 IPR isomers are available from the corresponding author (X.Z.) upon request.