Frontiers in Chemistry (Dec 2024)
A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks
Abstract
Covalent organic frameworks are a novel class of porous polymers, notable for their crystalline structure, intricate frameworks, defined pore sizes, and capacity for structural design, synthetic control, and functional customization. This paper provides a comprehensive analysis of graph entropies and hybrid topological descriptors, derived from geometric, harmonic, and Zagreb indices. These descriptors are applied to study two variations of Marta covalent organic frameworks based on contorted hexabenzocoronenes. We also conduct a comparative analysis using scaled entropies, offering refined tools for assessing the intrinsic topologies of these networks. Additionally, these hybrid descriptors are used to develop statistical models for predicting graph energy in higher-dimensional Marta-COFs.
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