Keywords:-
Article Content:-
Abstract
In recent years, the integration of topological indices into Quantitative Structure Property Relationship (QSPR) models has become increasingly prominent. These models leverage statistical techniques and machine learning algorithms to predict molecular properties based on topological descriptors, offering valuable insights for rational drug design, environmental risk assessment, and material properties optimization. In this article, we compute various topological indices of the chain silicate and ortho chain silicate structures. Also the computed indices are plotted in graphs and compared visually.
References:-
References
A. T. Balaban Topological indices based on topological distances in molecular graphs, Pure and Applied Chemistry, 83(4), (2011).
R. Balakrishnan, K. Ranganathan, Advances in molecular descriptor research: volume 2, Springer Science &Business Media, (2011).
D. Bonchev, D.H. Rouvray, Chemical graph theory: introduction and fundamentals, Taylor & Francis, (2017).
M. Barysz, M., Gi˙ zy´nski, Topological indices: modeling and predicting properties of chemical compounds, Journal of Molecular Structure, 1083, (2015) 206-215.
J. A. Bondy, U. S. R. Murty, Graph Theory, Springer, 2008.
G. Chartrand, L. Lesniak, P. Zhang, Graphs & Digraphs, Sixth Edition, CRC Press, Boca Raton, 2016.
K. C. Das, I. Gutman, On Sombor index of trees, Appl. Math. Comput. 412 (2022) #126575.
I. Redˇ zepovi´ c, Chemical applicability of Sombor indices, J. Serb. Chem. Soc. 86 (2021) 445–457.
M.Ghorbani, A. R. Ashrafi, On the extended Wiener index of graphs, MATCH Communications in Math ematical and in Computer Chemistry, 76(1), (2016) 259-272.
M. Gupta, A. K. Madan, K. Singh, QSAR and QSPR modeling: recent advances and future prospects, Current Pharmaceutical Design, 26(9), (2020) 980-1007.
I. Gutman, N. Trinajsti´ c, Graph theory and molecular orbitals, Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 83(1), (2012) 313-326.
I. Gutman, P., ˇ Zigert, Atom-bond connectivity index: new developments, MATCH Communications in Mathematical and in Computer Chemistry, 79(1), (2018) 5-16.
M. Randi´ c, S.C. Basak, N. Trinajsti´c, Polycyclic aromatic hydrocarbons: structure and properties, Chemical Reviews, 118(22), (2018) 11175-11287.
R. Zhang, C. Zhang, J. Zou, Recent advances in computational design of materials using topological indices, Computational Materials Science, 156, (2019) 35-48.
O.Ivanciuc, Graph-theoretical models and QSPR approaches applied to nanomaterials and drug design, Nano materials, 6(5), (2016) 84.
D. J. Klein, J. G. Jurcak, Chemistry relevant graph indices: their derivation and application, Journal of Math ematical Chemistry, 51(8), (2013) 2143-2159.
M.V. Mihai, I.V. Botezatu, H.T. Al-Ahmad, Novel topological descriptors for predicting melting points of organic compounds, Journal of Molecular Modeling, 23(1), 17, (2017).
R. Todeschini, V. Consonni, Molecular descriptors for chemoinformatics: volume I: alphabetical list ing/volume II: appendices, references, John Wiley & Sons (2009).
N. Trinajsti´ c, Chemical graph theory. CRC Press, (2017)