ON CERTAIN TOPOLOGICAL INDICES OF BENZENOID COMPOUNDS

  • S. Prabhu Sri Venkateswara College of Engineering, Sriperumbudur, India 602 105
  • M. Arulperumjothi Ethiraj College for Women, Chennai, India 600 008
Keywords: Topological indices, molecular graph, pyrene, wiener index, gutman index, zagreb index, structure-property, structure-activity

Abstract

Drug discovery is mainly the result of chance discovery and massive screening of large corporate libraries of synthesized or naturally-occurring compounds. Computer aided drug design is an approach to rational drug design made possible by the recent advances in computational chemistry in various fields of chemistry, such as molecular graphics, molecular mechanics, quantum chemistry, molecular dynamics, library searching, prediction of physical, chemical, and biological properties.  The structure of a chemical compound can be represented by a graph whose vertex and edge specify the atom and bonds respectively. Topological indices are designed basically by transforming a molecular graph into a number. A topological index is a numeric quantity of a molecule that is mathematically derived from the structural graph of a molecule. In this paper we compute certain topological indices of pyrene molecular graph. The topological indices are used in quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) studies. 

Downloads

Download data is not yet available.

Author Biographies

S. Prabhu, Sri Venkateswara College of Engineering, Sriperumbudur, India 602 105
Department of Applied Mathematics
M. Arulperumjothi, Ethiraj College for Women, Chennai, India 600 008
Department of Mathematics,

References

1. H. Yousefi-Azari, M. H. Khalifeh, A. R. Ashra, Calculating the edge Wiener and Szeged indices of graphs, J. Comput. Appl. Math. 235 (2011) 4866-4870.
2. I. Gutman, selected Properties of the Schultz Molecular Topological Index, J. Chem. Inf. Comput. Sci., 34 (1994) 1087-1089.
3. Estrada, E., Torres, L., Rodrguez, L., and Gutman, I.: An atom-bond connectivity index: modelling the enthalpy of formation of alkanes, Indian J. Chem. A, 37 (1998) 849-855.
4. I. Gutman, S. Klavzar, An algorithm for the calculation of Szeged index of benzenoid hydrocarbons, J. Chem. Inf. Comput. Sci. 35 (1995) 1011-1014.
5. M. Randi´c, On characterization of molecular branching, J. Amer. Chem. Soc. 97 (1975) 6609-6615.
6. Dimitrov, D.: On structural properties of trees with minimal atom-bond connectivity index, Discr. Appl. Math.,172 (2014) 28-44.
7. I. Gutman, N. Trinajstic, Graph theory and molecular orbitals. Total π-electron energy of alternant hydrocarbons, Chem. Phys. Let., 17 (1972) 535-538.
8. M. Ali Malik and M. Imran, On the multiple zagreb indices of TiO2 nanotubes, Acta Chim. Slov.,62 (2015) 973-976.
9. H. Wiener, Structural determination of paraffin boiling points, J. Am. Chem. Soc., 69 (1947) 17-20.
10. M. V. Diudea, (Ed.), QSPR/QSAR Studies by Molecular Descriptors, NOVA, New York, (2001).
11. M. Ghorbani, N. Azimi, Iranian Journal of Mathematical Chemistry, 3 (2012) 137-143.
12. A. A. Dobrynin and A. A. Kochetova, Degree Distance of a Graph. A Degree Analogue of the Wiener Index, J. Chem. Inf. Comput. Sci., 34 (1994) 1082-1086.
13. Y. Hu, X. Li,Y. Shi, T. Xu, I. Gutman, On molecular graphs with smallest and greatest zeroth-order general Randi´c index, MATCH Commun. Math. Comput. Chem., 54 (2) (2005) 425-434.
14. J. Quadras, A. Sajiya Merlin Mahizl, I. Rajasingh, R. Sundara Rajan, Domination in certain chemical graphs, Journal of Mathematical Chemistry, 53 (2015) 207-219.
15. Vukicevic, D. and Furtula, B.: Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges, J. Math. Chem., 46 (4) (2009) 1369-1376.
16. B. Bollobs, P. Erd¨os, Graphs of extremal weights, Ars Combin., 50 (1998) 225-233.
17. D. Amic, D. Beslo, B. Lucic, S. Nikolic, N. Trinajstic, The vertex-connectivity index revisited, J. Chem. Inf. Comput. Sci., 38 (1998) 819-822.
18. A. Ilic, M. Ilic, Generalizations of Wiener polarity index and terminal Wiener index, Graphs Comb., 29 (2013) 1403-1416.
19. G. Caporossi, I. Gutman, P. Hansen, L. Pavlovic, Graphs with maximum connectivity index, Comput. Biol. Chem., 27 (2003) 85-90.
Published
2017-02-18
How to Cite
Prabhu, S., & Arulperumjothi, M. (2017). ON CERTAIN TOPOLOGICAL INDICES OF BENZENOID COMPOUNDS. JOURNAL OF ADVANCES IN CHEMISTRY, 13(8), 6406-6412. https://doi.org/10.24297/jac.v13i8.5747
Section
Articles