Abstract
Buckminsterfullerene has 12500 Kekulé structures grouped in 158 isomorphic classes. In this paper we reproduce the results of paper (Vukičević et al. Croatica Chemica Acta 78: 223, 2005) with some extensions. Namely, for each Kekulé structure we provide: number of structures isomorphic to it, the average number of π-electrons that belong to hexagon, the average number of π-electrons that belong to pentagon, the number of conjugated cycles of lengths 6, 10 and 14, the number of all conjugated cycles, degree of freedom, maximum number of independent conjugate cycles and maximum number of independent conjugated hexagons.
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References
Balaban AT, Randić M (2004a) J Chem Comput Sci 44:50
Balaban AT, Randić M (2004b) Polycyclic Arom Comp 24:173
El-Basil S (2000) J Mol Struc – Theochem 531:9
Fowler PW (1986) Chem Phys Lett 131:444
Fowler PW, Manolopoulos DE (1995) An atlas of fullerenes. Clarendon Press, Oxford
Fries K (1927) J Liebigs Ann Chem 454:121
Fries K, Walter R, Schilling K (1935) J Liebigs Ann Chem 516:248
Klein DJ, Randić M (1987) J Comput Chem 8:516
Klein DJ, Schmalz TG, Hite GE, Steitz WA (1986) J Am Chem Soc 108:1301
Kroto HW, Heath JR, O’Brian SC, Curl RF, Smalley R (1985) Nature 318:162
Manolopulos DE, Woodal DR, Fowler PW (1992) J Chem Soc Faraday Trans 88:2427
Randić M (2003) Chem Rev 103:3449
Randić M, Kroto H, Vukičević D (2007) J Chem Inf Model 47:897
Vukičević D, Kroto HW, Randić M (2005) Croatica Chemica Acta 78:223
Vukičević D, Randić M (2005) Chem Phys Lett 401:446
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The partial support of Croatian Ministry of Science, Education and Sport (grants no. 177-0000000-0884 and 037-0000000-2779) is gratefully acknowledged.
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Vukičević, D., Randić, M. (2011). Detailed Atlas of Kekulé Structures of the Buckminsterfullerene. In: Cataldo, F., Graovac, A., Ori, O. (eds) The Mathematics and Topology of Fullerenes. Carbon Materials: Chemistry and Physics, vol 4. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0221-9_8
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DOI: https://doi.org/10.1007/978-94-007-0221-9_8
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