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QSPR Analysis of Topological Indices for Nonane and Decane: An Approach to New Open Neighborhood-Edge-Degree

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  • Gayathri Anbarasan
  • Narasimhan D.
  • Xiujun Zhang

Abstract

Topological indices are indispensable tools in cheminformatics, and they provide succinct representations of molecular structure for property estimation. In chemical graph theory, various topological indices were introduced depending on degree and neighborhood-degree. Here, new open neighborhood-edge-degree-based topological indices are introduced, and for these indices, the mean isomer degeneracy and sensitivity have been calculated. The modified ONE1G (i.e., ONE2), ONE3, ONE5, ONE6, and ONE7 have good responses in mean isomer degeneracy (because it decides the isomer discriminating power) and sensitivity. The proposed indices are used to generate and analyze a regression model that predicts the physicochemical characteristics of the isomers. Furthermore, exact formulas for graph families have been computed.

Suggested Citation

  • Gayathri Anbarasan & Narasimhan D. & Xiujun Zhang, 2025. "QSPR Analysis of Topological Indices for Nonane and Decane: An Approach to New Open Neighborhood-Edge-Degree," Journal of Mathematics, Hindawi, vol. 2025, pages 1-21, June.
    • Handle: RePEc:hin:jjmath:9300802
    DOI: 10.1155/jom/9300802
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