Topological properties, entropies, stabilities and spectra of armchair versus zigzag coronene-like nanoribbons

Mushtaq, Shagufa; Arockiaraj, Micheal; Fiona, J. Celin; Jency, J. Martina; Balasubramanian, K.

doi:10.1080/00268976.2022.2108518

Cited by 11 publications

(3 citation statements)

References 49 publications

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“…The Szeged‐type TIs have been utilized extensively for the prediction of physico‐chemical properties of molecules [52–56]. Furthermore, information‐theoretic entropy which is a measure of the structural complexity of the underlying chemical network is very useful in quantifying information content and retrieval and it has received substantial interest in recent years in a number of areas [57–65]. In this paper, we examine the structural characteristics of degree and Szeged‐type topological descriptors and their associated entropies for nanoporous graphenes and the spectral properties.…”

Section: Introductionmentioning

confidence: 99%

“…The Szeged-type TIs have been utilized extensively for the prediction of physico-chemical properties of molecules [52][53][54][55][56]. Furthermore, information-theoretic entropy which is a measure of the structural complexity of the underlying chemical network is very useful in quantifying information content and retrieval and it has received substantial interest in recent years in a number of areas [57][58][59][60][61][62][63][64][65]. In this 1)) monomer; (B) Graphene nanoribbons built by stacking four copies of the pyrene replica at the centre of DBHBT (1).…”

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confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

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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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“…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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Comparative analysis of scaled entropies and topological properties of triphenylene-based metal and covalent organic frameworks

Arockiaraj,

Raza,

Maaran

et al. 2024

Chem. Pap.

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Topological properties, entropies, stabilities and spectra of armchair versus zigzag coronene-like nanoribbons

Cited by 11 publications

References 49 publications

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

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

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

Comparative analysis of scaled entropies and topological properties of triphenylene-based metal and covalent organic frameworks

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