Thermal transformation of ring-opened [2+2] C60 dimer into a wide-bridged C120 isomer. A computational evaluation of fulvalene-naphthalene rearrangements

Fullerene Science and Technology

Volumn 4, Issue 5, 1996, Pages 819-834

  Honda, Kazuhiko ^a   Osawa, Eiji ^a   Slanina, Zdenek ^b   Matsumoto, Takatoshi ^a  

^a TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^b NATIONAL CHUNG CHENG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AROMATIC COMPOUNDS; CALCULATIONS; CONFORMATIONS; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

DIBENZONAPHTHYRIDINDIONE; DIMERS; ENERGY PARTITION ANALYSIS; FULVALENE; INDIGO; ISOMER; MOLECULAR ORBITAL CALCULATIONS; PYRACYLENE; THERMAL TRANSFORMATION;

FULLERENES;

EID: 0030246573     PISSN: 1064122X     EISSN: None     Source Type: Journal    
DOI: 10.1080/10641229608001145     Document Type: Article

References (13)

1. Ōsawa, S. and Ōsawa, E. Fullerene Sci. Technol. 1995, 3, 565.
2. There is some controversy as to the computed length of this bond. We will address this problem elsewhere.
3. (a) Stone, A. J.; Wales, D. J. Chem. Phys. Lett. 1986, 725, 501.
4. (b) Babic, D. and Trinajstic, N. Comput. Chem. 1993, 17, 271.
5. Ōsawa, E. and Honda, K. Proceeding of Fullerene Symposium in the 187 Electrochemical Society Meeting, May 1995, Reno, Nevada, in press.
6. When C-H vibrational modes were included in the dynamic reaction coordinate analysis, a pathway leading to azulene was found: Ōsawa, E. and Honda, K. manuscript in preparation.
7. Murry, R. L., Strout, D. L., Odom, G. K. and Scuseria, G. E. Nature 1993, 366, 665.
8. These names were coined by Murry et al., ref. 6.
9. I. J. Palmer, I. J., Ragazos, I. N., Bernardi, F., Olivucci, M. and Robb, M. A. J. Am. Chem. Soc., 1993, 115, 673.
10. Dewar, M. J. S., Zoebisch, E. G., Healy, E. F. and Stewart, J. J. P. J. Am. Chem. Soc., 1985, 107, 3902.
11. MOPAC93 version 6.01 by J. J. P. Stewart was obtained from the Japan Chemistry Program Exchange, 1-7-12 Nishine-Nishi, Tsuchiura 300, Japan (FAX x-81-298-30-4162), program No. P049.
12. Ōsawa, E. and Honda, K. manuscript in preparation.
13. Haucke, G. and Graness, G. Angew. Chem. Int. Ed. Engl. 1995, 34, 67.