Work

A comparative study of topological entropy characterization and graph energy prediction for Marta variants of covalent organic frameworks

Year: 2024

Type: article

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.

Source: Frontiers in Chemistry

DOI: 10.3389/fchem.2024.1511678

Authors: Zahid Raza, Micheal Arockiaraj, Aravindan Maaran, Arul Jeya Shalini

Institutions: University of Sharjah, Loyola College, University of Madras, Women's Christian College

Language: English

Topic: Graph theory and applications

Subfield: Geometry and Topology

Field: Mathematics

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,295

Funder: University of Sharjah