ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Comparative analysis of prediction models for the energetic properties of the trigonal triphenylenoid family using neighborhood degree-based topological descriptors and entropy measures

K. Jyothish, S. Roy, and K. B. Gayathri

Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India

E-mail: roy.santiago@vit.ac.in

Received: 19 March 2025  Accepted: 22 June 2025

Abstract:

The trigonal triphenylenoid family represents a unique category of molecular fractal structures, characterized by their unique topological and energetic properties. This work presents a comprehensive comparison of various prediction models concerning the energetic properties of the trigonal triphenylenoid family. It utilizes the neighborhood degree-based topological descriptors and entropy measures as molecular descriptors to effectively model the energetic characteristics of the structure. These descriptors establish various structural details and the degree of molecular complexity inherent in the fractals. The quantitative structure–property relationship has been established through the development of predictive models for the energetic properties of the trigonal triphenylenoid family, utilizing entropy measures and computed topological descriptors. The developed models are evaluated by using statistical tools such as correlation coefficients as well as root mean square error values. The results highlight the predictive power of each model and identify the best-fit model for accurate estimation of energetic properties. This study highlights the significance of topological descriptors and entropy measures in the context of quantitative structure–property relationship analysis, understanding the energetic behaviors of the trigonal triphenylenoid family relevant to molecular and materials design applications.

Keywords: Trigonal triphenylenoid family; Neighborhood degree-based topological descriptors; Entropy; Energetic properties; QSPR analysis

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-025-04201-6

Chemical Papers 79 (10) 6543–6555 (2025)