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ORIGINAL RESEARCH article

Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1470231

Modified Reverse Degree Descriptors for Combined Topological and Entropy Characterizations of 2D Metal Organic Frameworks: Applications in Graph Energy Prediction

Provisionally accepted
AR. Abul Kalaam AR. Abul Kalaam 1A. Berin Greeni A. Berin Greeni 1*Micheal Arockiaraj Micheal Arockiaraj 2
  • 1 Vellore Institute of Technology (VIT), Chennai, India
  • 2 Loyola College, Chennai, Chennai, Tamil Nadu, India

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

    Topological descriptors are widely utilized as graph theoretical measures for evaluating the physicochemical properties of organic frameworks by examining their molecular structures. Our current research validates the usage of topological descriptors in studying frameworks such as metal-butylated hydroxytoluene, NH-substituted coronene transition metal, transition metal-phthalocyanine, and conductive metal-octa amino phthalocyanine. These metal organic frameworks are crucial in nanoscale research for their porosity, adaptability, and conductivity, making them essential for advanced materials and modern technology. In this study, we provide the topological and entropy characterizations of these frameworks by employing robust reverse degree based descriptors, which offer insightful information on structural complexities. This structural information is applied to predict the graph energy of the considered metal organic frameworks using statistical regression models.

    Keywords: METAL ORGANIC FRAMEWORKS, Reverse degree based descriptors, Bond-wise entropy analysis, Graph energies, Structure property regression models

    Received: 25 Jul 2024; Accepted: 29 Aug 2024.

    Copyright: © 2024 Kalaam, Greeni and Arockiaraj. 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: A. Berin Greeni, Vellore Institute of Technology (VIT), Chennai, India

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