Skip to main content
Log in

Fusene chains revisited: how kinky they are and why it matters

  • Original Paper
  • Published:
Journal of Mathematical Chemistry Aims and scope Submit manuscript

Abstract

We refine the enumeration of fusene chains of a given length with respect to the number of turns by constructing bijections between such chains and ternary words. Explicit formulas thus obtained are then used to compute the expected values for the whole class of bond-additive degree-based topological indices over all such chains of a given length. The results are also applicable to several other classes of chemically interesting polycyclic chains, such as, e.g., phenylene and spiro chains.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Fig. 1
Fig. 2
Fig. 3
Fig. 4

Similar content being viewed by others

References

  1. L.W. Beineke, R.E. Pippert, On the enumeration of planar trees of hexagons. Glasgow Math. J. 15, 131–147 (1974)

    Article  Google Scholar 

  2. J.A. Bondy, U.S.R. Murty, Graph Theory with Applications (Macmillan, New York, 1976)

    Book  Google Scholar 

  3. G. Brinkmann, G. Caporossi, P. Hansen, A constructive enumeration of fusenes and benzenoids. J. Algorithms 45, 155–166 (2002)

    Article  Google Scholar 

  4. G. Brinkmann, G. Caporossi, P. Hansen, A survey and new results on computer enumeration of polyhex and fusene hydrocarbons. J. Chem. Inf. Comput. Sci. 43, 842–851 (2003)

    Article  CAS  PubMed  Google Scholar 

  5. S.J. Cyvin, J. Brunvoll, G. Xiaofeng, Z. Fuji, Number of perifusenes with one internal vertex. Rev. Roumaine Chem. 38, 65–77 (1993)

    CAS  Google Scholar 

  6. T. Došlić, On discriminativity of Zagreb indices. Iran. J. Math. Chem. 3, 25–34 (2012)

    Google Scholar 

  7. T. Došlić, B. Furtula, A. Graovac, I. Gutman, S. Moradi, Z. Yarahmadi, On vertex-degree-based molecular structure descriptors. MATCH Commun. Math. Comput. Chem. 66, 613–626 (2011)

    Google Scholar 

  8. X. Fang, L. You, H. Liu, The expected values of Sombor indices in random hexagonal chains, phenylene chains and Sombor indices of some chemical graphs. Int. J. Quantum Chem. 121, e26740 (2021)

    Article  CAS  Google Scholar 

  9. M. Gordon, W.H.T. Davison, Theory of resonance topology of fully aromatic hydrocarbons. J. Chem. Phys. 20, 428–435 (1952)

    Article  CAS  Google Scholar 

  10. F. Harary, Graph Theory (Addison-Wesley, Reading, 1969)

    Book  Google Scholar 

  11. F. Harary, R.C. Read, The enumeration of tree-like polyhexes. Proc. Edinb. Math. Soc. 17, 1–13 (1970)

    Article  Google Scholar 

  12. A. Jahanbani, The first Zagreb and Randić indices in random spiro chains. Polycycl. Aromat. Compd. 42, 1842–1850 (2022)

    Article  CAS  Google Scholar 

  13. A. Jahanbani, The expected values of the first Zagreb and Randić indices in random polyphenyl chains. Polycycl. Aromat. Compd. 42, 1851–1860 (2022)

    Article  CAS  Google Scholar 

  14. J.V. Knop, K. Szymanski, Ž Jeričević, N. Trinajstić, On the total number of polyhexes. MATCH Commun. Math. Chem. 16, 119–134 (1984)

    CAS  Google Scholar 

  15. OEIS Foundation Inc. (2023), The On-Line Encyclopedia of Integer Sequences, Published electronically at https://oeis.org

  16. L. Pauling, G.W. Wheland, The nature of the chemical bond. V. The quantum-mechanical calculation of the resonance energy of benzene and naphthalene and the hydrocarbon free radicals. J. Chem. Phys. 1, 362–374 (1933)

    Article  CAS  Google Scholar 

  17. J. Rada, Ordering catacondensed hexagonal systems with respect to VDB topological indices. Rev. Mate. Teor. Aplic. 23, 277–289 (2016)

    Google Scholar 

  18. S.C. Sigarreta, S.M. Sigarreta, H. Cruz-Suarez, On degree-based topological indices of random polyomino chains. Math. Biosci. Engin. 19, 8760–8773 (2022)

    Article  Google Scholar 

  19. M. Vöge, A.J. Guttmann, I. Jensen, On the Number of Benzenoid Hydrocarbons. J. Chem. Inf. Comput. Sci. 42, 456–466 (2002)

    Article  PubMed  Google Scholar 

  20. M. Vöge, A.J. Guttmann, On the number of hexagonal polyominoes. Theor. Comput. Sci. 307, 433–453 (2003)

    Article  Google Scholar 

  21. W. Wang, H. Zhang, The Randić and first Zagreb indices in random hexagonal chains. Available at SSRN: https://ssrn.com/abstract=4172625 or https://doi.org/10.2139/ssrn.4172625

  22. W. Zhang, L. You, H. Liu, X. Fang, The expected values and variances for degree-based topological indices in three random chains. Variance (2022). https://doi.org/10.21203/rs.3.rs-2177238/v1

  23. W. Zhang, L. You, H. Liu, Y. Huang, The expected values and variances for Sombor indices in a general random chain. Appl. Math. Comput. 411, 126521 (2011)

    Google Scholar 

Download references

Acknowledgements

T. Došlić gratefully acknowledges partial support by Slovenian ARIS via program P1-0383, Grant No. J1–3002. This article is based upon work from COST Action CA21126 - Carbon molecular nanostructures in space (NanoSpace), supported by COST (European Cooperation in Science and Technology).

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Tomislav Došlić.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Došlić, T. Fusene chains revisited: how kinky they are and why it matters. J Math Chem (2024). https://doi.org/10.1007/s10910-024-01620-w

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s10910-024-01620-w

Keywords

Mathematics Subject Classification

Navigation