Abstract
This article presents a general topological computational method for the exact determination of the number of 13C–NMR resonance peaks and their relative intensities and applies it to the case of C66 isomers. Heuristically, the joint usage of Wiener-based topological invariants of dual and direct molecular graphs provides quick simulations of its 13C–NMR spectrum of a given fullerene. Topological tools confirm their power by studying the automorphisms of the fullerene molecular graphs to determine molecular symmetry and 13C–NMR resonance pattern of C66 cages. Computations produce eight molecules with the proper C2v symmetry among 4478 distinct C66 isomers, including the C66–C2v isomer with two pairs of fused pentagons experimentally detected in metallofullerenes synthesis.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Ashrafi AR, Ahmadi MR (2005) Internet J Nanotechnol 1(2):1
Cataldo F, Ori O, Iglesias-Groth S (2010) Mol Simul 36(5), 341
Cozzi F, Powell WH, Thilgen C (2005) Pure Appl Chem 77(5):843
Cui Y-H, Tian WQ, Feng J-K, Chen D-L (2010) J Nanopart Res 12:429
Dijkstra E (2010) http://en.wikipedia.org/wiki/Dijkstra%27s_algorithm
Fowler PW, Manolopoulos DE (1995) An atlas of fullerenes. Clarendon, Oxford
Galil Z, Hoffmann CM, Schnorr CP, Weber A (1987) J ACM 34:513
Kroto H (1987) Nature 329:529
McKay BD (2010) http://www.cs.sunysb.edu/~algorith/implement/nauty/implement.shtml
Ori O, Cataldo F, Graovac A (2009) Fuller Nanotub Carbon Nanostruct 17(3):308
Ori O, D’Mello M (1992) Chem Phys Lett 197(1–2):49
Ori O, D’Mello M (1993) Appl Phys A Solids Surf 56:35
Réti T, László I (2009) Acta Polytech Hung 6(5):85
Tan Y-Z, Xie S-Y, Huang R-B, Zheng L-S(2009) Nat Chem 1:450
Todeschini R, Consonni V (2000) Handbook of molecular descriptors. Wiley, Weinheim
Wang C-R, Kai T, Tomiyama T, Yoshida T, Kobayashi Y, Nishibori E, Takata M, Sakata M, Shinohara H (2000) Nature 408:426
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2011 Springer Netherlands
About this chapter
Cite this chapter
Ori, O., Cataldo, F., Vukičević, D., Graovac, A. (2011). Topological Determination of 13C–NMR Spectra of C66 Fullerenes. 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_11
Download citation
DOI: https://doi.org/10.1007/978-94-007-0221-9_11
Published:
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-007-0220-2
Online ISBN: 978-94-007-0221-9
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)