Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes

Ullah, Asad; Zaman, Shahid; Hussain, Arshad; Jabeen, Asma; Belay, Melaku Berhe

doi:10.1038/s41598-023-38386-1

Cited by 38 publications

(14 citation statements)

References 54 publications

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“…However, for every specific topological index, we can readily compute the reverse degree-related entropy using the approach outlined previously. In recent research papers, comparative analysis was undertaken, focusing a range of nanostructures, including hydrocarbons, graphene, graphyne, graphdiyne, γ-graphyne, Zigzag graphyne nanoribbons, various types of C 4 C 8 nanosheets, kekulene structures, carbon nanotubes and metal-organic networks [39][40][41][42][43][44][45][46]. This analysis examined these structures in the context of degree indices and degree-based entropy measures to validate their efficiency and to offer valuable insights for potential structural enhancements.…”

Section: Modified Reverse Degree Metrics: Computation and Interpretationmentioning

confidence: 99%

Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision‐making analysis

Abul Kalaam,

Berin Greeni

2024

Int J of Quantum Chemistry

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The diverse applications of various carbon nanostructures have sparked significant research interest. The potential significance of carbon nanosheets lies in their exceptional mechanical, electrical, and thermal properties, enabling advancements in various technological applications such as energy storage, electronics, and engineering, playing important roles in material science and nanotechnology. In the field of mathematical chemistry, topological indices play a crucial role by providing numerical insights into molecular structures. These insights facilitate predictive correlations with chemical properties and reactivity, ultimately finding utility in areas like drug design and material sciences. Expanding on this, the study delves into the application of entropy‐based methodologies that originates from the arrangement of chemical structures. By assessing the complexity and other features of these structures, graph entropies are translated into information‐theoretic metrics. This article examines modified reverse degree‐based topological indices with its universal applicability to all degree‐based indices. The standout feature is the adaptable parameter “” effectively shaping the molecular graphs degree sequence to best fit each dataset with their unique physicochemical properties, distinguishing it from conventional fixed degree methodologies. Additionally, we investigate graph entropies and examine the impact of varying the parameter “” on entropy measures across a range of nanosheet structures. The research focuses on characterizing carbon nanosheets, employing effective (MCDM) multiple criteria decision‐making methods like VIKOR, TOPSIS, and SAW. Through these techniques, a comprehensive comparative analysis of the nanosheets is conducted with the aim of establishing optimized rankings for each type based on their unique attributes and characteristics.

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Section: Modified Reverse Degree Metrics: Computation and Interpretationmentioning

confidence: 99%

Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision‐making analysis

Abul Kalaam,

Berin Greeni

2024

Int J of Quantum Chemistry

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“…Additionally, Zhou and Trinajsti’c presented the general sum-connectivity index in 29 , refining their earlier sum-connectivity index described in 30 . For recent work, we refer to see 31 – 34 .…”

Section: Introductionmentioning

confidence: 99%

Topological analysis of tetracyanobenzene metal–organic framework

Al-Dayel,

Nadeem,

Khan

2024

Sci Rep

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Metal–organic frameworks (MOFs) are vital in modern material science, offering unique properties for gas storage, catalysis, and drug delivery due to their highly porous and customizable structures. Chemical graph theory emerges as a critical tool, providing a mathematical model to represent the molecular structure of these frameworks. Topological indices/molecular descriptors are mathematical formulations applied to molecular models, enabling the analysis of physicochemical properties and circumventing costly lab experiments. These descriptors are crucial for quantitative structure-property and structure-activity relationship studies in mathematical chemistry. In this paper, we study the different molecular descriptors of tetracyanobenzene metal–organic framework. We also give numerical comparison of computed molecular descriptors.

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“…Chemical graph theory is a branch of mathematics that employs graph theory to model and characterize the molecular structure mathematically, aiming to enhance understanding of their physical properties [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. It has a major influence on the advancement of chemical sciences.…”

Section: Introductionmentioning

confidence: 99%

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

Ullah,

Jamal,

Zaman

et al. 2024

Phys. Scr.

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Metal organic frameworks (MOFs) play a vital role in a variety of processes such as heterogeneous catalysis, heterogeneous gas purification and division, biocompatibility, toxicity, and biomedical applications. The Zinc-based MOFs, particularly, have gained prominence in the biomedical industry for applications such as drug delivery, biosensing, and cancer imaging, which has attracted the interest of researchers from around the world. Given the significant influence of molecular structure on the properties of MOFs, it is imperative to model and characterize this structure comprehensively to deepen our understanding and explore avenues for property enhancement. Topological indices are numerical parameters derived from the graph representation of molecules that quantify specific structural features. These indices provide insights into the connectivity and arrangement of atoms or nodes within the structure, offering information about its chemical, physical, or biological properties. In this study, the Zinc Oxide network structures are topologically modeled via connection numbers, and some novel topological descriptors viz. 〖AL〗_1, 〖AL〗_2, 〖AL〗_3, 〖AL〗_4, 〖AL〗_5, 〖AL〗_6, 〖AL〗_7 and〖 AL〗_8 are computed by deriving mathematical closed form expressions for them. Based on the numerical results, a comparative analysis of the computed topological descriptors is also performed. The prediction potential and chemical applicability of these indices are investigated using the benchmark dataset of Octane Isomers and corresponding experimental values, correlating experimental and computed values through regression models.

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Derivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes

Cited by 38 publications

References 54 publications

Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision‐making analysis

Comparative analysis of modified reverse degree topological indices for certain carbon nanosheets using entropy measures and multi criteria decision‐making analysis

Topological analysis of tetracyanobenzene metal–organic framework

Connection based novel AL topological descriptors and structural property of the zinc oxide metal organic frameworks

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