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

Comparative analysis of topological entropy levels in covalent organic radical frameworks and mathematical models for predicting graph energy

Xiujun Zhang, Micheal Arockiaraj, Aravindan Maaran, and Arul Jeya Shalini

School of Computer Science, Chengdu University, Chengdu, China

E-mail: woodszhang@cdu.edu.cn

Received: 17 October 2024  Accepted: 23 November 2024

Abstract:

Covalent organic frameworks have gained significant scientific interest for their unique ability to create highly specific materials with atomic-level precision. These frameworks enable the formation of rigid, lightweight, stable, and porous structures that often outperform established materials. Organic radicals, known for their magnetizable properties, have led to the development of covalent organic radical frameworks (CORFs). This paper explores the graph structural properties of polychlorotriphenylmethyl and triarylmethyl radicals frameworks, calculating entropy levels through hybrid topological descriptors and comparing their topological complexity. These descriptors are further employed to develop statistical regression models for predicting the graph energy of CORFs in higher-dimensional frameworks.

Keywords: Polymers; Covalent organic frameworks; Radicals; Topological descriptors; Entropy; Graph energy.

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-024-03827-2

Chemical Papers 79 (2) 923–940 (2025)