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. 2024 Dec 20:12:1511678.
doi: 10.3389/fchem.2024.1511678. eCollection 2024.

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

Zahid Raza  1 , Micheal Arockiaraj  2 , Aravindan Maaran  3 , Arul Jeya Shalini  4
Affiliations

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

Zahid Raza et al. Front Chem. .

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.

Keywords: covalent organic frameworks; entropies; graph energy; hexabenzocoronenes; vertex degree indices.

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Conflict of interest statement

The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. The author(s) declared that they were an editorial board member of Frontiers, at the time of submission. This had no impact on the peer review process and the final decision.

Figures

FIGURE 1
FIGURE 1
Contorted hexabenzocoronene (c-HBC).
FIGURE 2
FIGURE 2
The unit cell structures of (A) Marta-COF-1 (B) Marta-COF-2.
FIGURE 3
FIGURE 3
Hexagonal Marta-COF-1 with dimension 2.
FIGURE 4
FIGURE 4
Hexagonal Marta-COF-2 with dimension 2.
FIGURE 5
FIGURE 5
Bar diagrams of scaled entropies (A, B) Marta-COF-1-H (u) and Marta-COF-2-H (u) , (C, D) Marta-COF-1-P (t,t) and Marta-COF-2-P. (t,t) .
FIGURE 6
FIGURE 6
Comparison of predicted graph energy based on degree/degree-sum (A, B) Marta-COF-1-BT (t,u) and (C, D) Marta-COF-2-BT. (t,u) .
See this image and copyright information in PMC

References

    1. Abadía M. M., Stoppiello C. T., Strutynski K., Berlanga B. L., Gastaldo C. M., Saeki A., et al. (2019). A wavy two-dimensional covalent organic framework from core-twisted polycyclic aromatic hydrocarbons. J. Am. Chem. Soc. 141 (36), 14403–14410. 10.1021/jacs.9b07383 - DOI - PubMed
    1. Abadía M. M., Strutynski K., Stoppiello C. T., Berlanga B. L., Gastaldo C. M., Khlobystov A. N., et al. (2021). Understanding charge transport in wavy 2D covalent organic frameworks. Nanoscale 13 (14), 6829–6833. 10.1039/d0nr08962a - DOI - PubMed
    1. Abubakar M. S., Aremu K. O., Aphane M., Amusa L. B. (2024). A QSPR analysis of physical properties of antituberculosis drugs using neighbourhood degree-based topological indices and support vector regression. Heliyon 10, e28260. 10.1016/j.heliyon.2024.e28260 - DOI - PMC - PubMed
    1. Algieri C., Drioli E. (2021). Zeolite membranes: synthesis and applications. Sep. Purif. Technol. 278, 119295. 10.1016/j.seppur.2021.119295 - DOI
    1. Arockiaraj M., Fiona J. C., Abraham J., Klavžar S., Balasubramanian K. (2024a). Guanidinium and hydrogen carbonate rosette layers: distance and degree topological indices, szeged-type indices, entropies, and NMR spectral patterns. Heliyon 10, e24814. 10.1016/j.heliyon.2024.e24814 - DOI - PMC - PubMed

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