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ORIGINAL RESEARCH article

Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1543588
This article is part of the Research Topic Design of Extended Networks for Tuning Functionality of Materials View all 3 articles

Predictive modeling of molecular interaction energies using topological and spectral entropies of zeolite AWW

Provisionally accepted
Pancras Peter Pancras Peter 1Joseph Clement Joseph Clement 1*Micheal Arockiaraj Micheal Arockiaraj 2Kavin Jacob Kavin Jacob 1
  • 1 VIT University, Vellore, India
  • 2 Loyola College, Chennai, Chennai, Tamil Nadu, India

The final, formatted version of the article will be published soon.

    Zeolites are extremely massive mineral crystals with complex frameworks, composed of internal porous structures with channels and cages. Open-framework aluminophosphates (AlPOs) are a significant class of inorganic crystalline compounds known for their diverse properties. Our study focuses on the topological aspects of zeolite frameworks using graph theoretical techniques, providing insights into computational chemistry. In this article, we compute various degree-based topological indices, information entropy, and spectral entropies of zeolite AWW using the bond partitioning approach to assess the complexity of the framework. Additionally, we present the HOMO-LUMO gap measures to evaluate the global chemical descriptors using the eigenvalues of the adjacency matrix of zeolite structures. Furthermore, we developed the exponential and polynomial regression models using the obtained information entropy and spectral values to predict various potential energies of the framework. Based on the outcomes of the study, we infer that the information entropies and spectral value have a significant relationship with the potential energies.

    Keywords: Degree indices, Information Entropy, eigenvalue, Spectral entropy, HOMO-LUMO gap, Global reactivity descriptors, AWW zeolite

    Received: 11 Dec 2024; Accepted: 04 Feb 2025.

    Copyright: © 2025 Peter, Clement, Arockiaraj and Jacob. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Joseph Clement, VIT University, Vellore, India

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