Topological characterization and entropy measures of large cavity cycloarene oligomers

Rahul, MP; Clement, Joseph

doi:10.1140/epjp/s13360-022-03506-9

Cited by 20 publications

(3 citation statements)

References 33 publications

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“…In this paper, the distancebased indices defined in Table 1 are studied for the pyrene cored dendrimers Gn : n ≥ 1 and PyGn : n ≥ 0, where n is the generation of the dendrimer. The various degree-based indices given in Table 2, and their corresponding graph entropies are also studied for the structures, see [46][47][48][49][50] for more recent papers in this field. The chemical applicability of these works is widely recognised by researchers and scientists.…”

Section: Introductionmentioning

confidence: 99%

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Xavier,

Baby,

Alsinai

et al. 2024

Journal of Nanomaterials

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Dendrimers are highly defined hyperbranched artificial macromolecules, synthesised by convergent or divergent approach with specific applications in various fields. Dendrimers can be represented as graph models, from which a quantitative description can be drawn in relation with their structural properties. The distance-based and the degree-based descriptors have great importance and huge applications in structural chemistry. These indices together with entropy measures are found to be more effective and have found application in scientific fields. The idea of graph entropy is to characterise the complexity of graphs. The use of these graph invariants in quantitative structure property relationship and quantitative structure activity relationship studies has become of major interest in recent years. In this paper, the distance-based molecular descriptors of pyrene cored dendrimers are studied applying the technique of converting original graph into quotient graphs using Θ∗-classes. It is to be noted that, since the pyrene cored dendrimer, Gn is not a partial cube, usual cut method is not applicable. Further, various degree-based descriptors and their corresponding graph entropies of the pyrene cored dendrimers are also studied. Based on the obtained results, a comparative analysis as well as a regression analysis was carried out.

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Section: Introductionmentioning

confidence: 99%

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Xavier,

Baby,

Alsinai

et al. 2024

Journal of Nanomaterials

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“…In order to overcome these challenges the properties of these nanosheets could be efficiently studied using the topological descriptors in which the analysis is done on the structural arrangement of atoms and molecules. In recent literature, various physio chemical and structural properties of the several nanosheets, nanowires, and nanotubes were predicted for various compounds by the incorporation of these descriptors [30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49].…”

Section: Introductionmentioning

confidence: 99%

Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets

Junias,

Clement

2023

Phys. Scr.

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Porphyrins are planar tetrapyrolic aromatic molecules that serve as a host for the formation of metal coordination complexes, which enable additional capabilities. The 2D porphyrin derivative sheets attracted interest due to their versatility and capacity to interact with other chemicals due to the existence of a core metal ion. Topological descriptors are employed as a predictive technique to determine the physical, chemical, and structural characteristics of molecules by considering the molecular structure of compounds as molecular graphs. This paper investigates the degree and degree sum based descriptors of some potential porphyrin derivative nanosheets, using the edge partition method. We also demonstrate a predictive model for analyzing the electrical conductance of porphyrin derivative nanosheets using degree and degree sum based topological descriptors. Furthermore, the Shannon's information entropies of these porphyrin derivatives are investigated, and the HOMO-LUMO gap of these nanostructures is predicted using these entropy.

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“…Quantitative structure activity/property relations (QSAR/QSPR) techniques seek to obtain mathematical expression to predict the properties of such materials using parameters derived from graph theory and other methods [29][30][31][32][33][34][35][36][37][38][39]. Topological index (TI), is one such structural descriptor which has exhibited considerable promise in recent years [19,[40][41][42][43].…”

mentioning

confidence: 99%

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

Arockiaraj,

Raza,

Fiona

et al. 2023

Int J of Quantum Chemistry

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Porous two‐dimensional (2D) nanographene structures are materials with vast potentials in several areas of research with varied applications. The porous structures of these 2D‐materials offer multiple applications in the field of nanochemistry including sequestration of toxic metal ions as they possess large surface areas, enhanced electrical and electronic properties, and high mechanical flexibility. Their porous structures facilitate the creation of highly efficient electrodes, which could significantly improve the performance of batteries and other energy storage technologies. Topological descriptors are powerful tools for characterizing their structures and predicting the properties of molecules and thus have a number of applications. We compute the analytical expressions for degree‐based and Szeged‐type topological descriptors and their information‐theoretic entropies. In addition, we perform a comparative analysis of the scaled bond‐wise entropies between nanoporous graphenes and rectangular kekulene structures with comparable sizes. Furthermore, we predict the C and proton NMR spectral patterns of these materials using graph‐theoretical techniques.

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Topological characterization and entropy measures of large cavity cycloarene oligomers

Cited by 20 publications

References 33 publications

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Computation of Structural Descriptors of Pyrene Cored Dendrimers through Quotient Graph Approach and Its Graph Entropy Measures

Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

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