Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures

Arockiaraj, Micheal; Jency, J. Martina; Abraham, Jessie; Kavitha, S.; Balasubramanian, K.

doi:10.1080/00268976.2022.2079568

Cited by 36 publications

(24 citation statements)

References 57 publications

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“…To implement Shannon’s entropy approach, we define the structural information function f on the edge set of MOF into a non-negative real number, and in our study, the structural information is taken as the bond measure induced from degree/degree-sum parameters. The entropy of MOF structures with structural information f is defined below, assuming that E (MOF) = { a 1 , a 2 , ..., a n }. As discussed in a series of papers, ,,, we replace the multiplicative component of the above equation with scalar multiplicative, and we arrive at the modified form of entropy as given below. …”

Section: Methodsmentioning

confidence: 99%

“…The entropy of MOF structures with structural information f is defined below, assuming that E (MOF) = { a 1 , a 2 , ..., a n }. As discussed in a series of papers, 28 , 30 , 45 , 46 we replace the multiplicative component of the above equation with scalar multiplicative, and we arrive at the modified form of entropy as given below. …”

Section: Methodsmentioning

confidence: 99%

“… 43 − 45 The entropy-based indices of various molecular frameworks have gained interest in recent years. 46 − 50 In this study, we obtain the degree and degree-sum-based topological indices and their entropies for three different structures of coronene-based metal organic frameworks which play a significant role in understanding the tunable properties of MOFs and in addressing the complexity of their structural geometries. Furthermore, we employ distance degree vector sequences together with their symmetry features to obtain the typical NMR and ESR spectroscopic signatures which enable contrast of these structures through potential spectroscopic studies in the future.…”

Section: Introductionmentioning

confidence: 99%

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Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

Raza

Arockiaraj²,

Maaran³

et al. 2023

ACS Omega

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Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity and tunable characteristics. The coronene-based structural frameworks with transition metal atoms are synthesized by repeating a fixed coronene unit at several levels. In this study, topological indices and NMR and ESR spectral patterns are computed for these MOFs to shed light on their structures and spectral properties. We obtained mathematical expressions of topological indices based on degree and degree-sum values of MOFs for the rectangular, hexagonal, and parallelogram peripheral shapes. Furthermore, the entropy measures of these novel frameworks are evaluated with the help of index functionals and compared to a wide range of degree-based descriptors. The NMR and ESR spectral patterns have been obtained from the distance degree vector sequences and symmetries for the three MOFs.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

Raza

Arockiaraj²,

Maaran³

et al. 2023

ACS Omega

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“…The concept of graph entropy or entropy of graph was first time appeared in [41], where molecular graphs are used to study the information content of an organism. Entropy-based methods are powerful tools to investigate various problems in cybernetics, mathematical chemistry, pattern recognition, and computational physics [22,39,42,43,44]. Third version of Zagreb index [28]:…”

Section: Introductionmentioning

confidence: 99%

Computational analysis of NM-polynomial based topological indices and graph-entropies of carbon nanotube Y-junctions

Lal¹,

Bhat²,

Sharma³

2023

Preprint

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Carbon nanotube Y-junctions are of great interest to the next generation of innovative multi-terminal nanodevices. Topological indices are graph-theoretically based parameters that describe various structural properties of a chemical molecule. The entropy of a graph is a topological descriptor that serves to characterize the complexity of the underlying molecular graph. The concept of entropy is a physical property of a thermodynamic system. Graph entropies are the essential thermophysical quantities defined for various graph invariants and are applied to measure the heterogeneity and relative stabilities of molecules. In this paper, several neighborhood degree sum-based topological indices including graph-based entropies of carbon nanotube Y-junction graphs are computed.

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“…to represent the degree/ degree sum based indices [68][69][70], where ψ(s, t) defined for the first Zagreb index…”

mentioning

confidence: 99%

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

Arockiaraj¹,

Fiona²,

Kavitha³

et al. 2022

Molecules

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Low-dimensional graphene-based nanomaterials are interesting due to their cutting-edge electronic and magnetic properties. Their large surface area, strong mechanical resistance, and electronic properties have enabled potential pharmaceutical and opto-electronic applications. Graphene nanoribbons (GNRs) are graphene strips of nanometer size possessing zigzag and armchair edge geometries with tunable widths. Despite the recent developments in the characterization, design and synthesis of GNRs, the study of electronic, magnetic and topological properties, GNRs continue to pose a challenge owing to their multidimensionality. In this study, we obtain the topological and electronic properties of a series of wave-like nanoribbons comprising nanographene units with zigzag-shaped edges. The edge partition techniques based on the convex components are employed to compute the mathematical formulae of molecular descriptors for the wave-like zigzag GNRs. We have also obtained the spectral and energetic properties including HOMO-LUMO gaps, bond delocalization energies, resonance energies, 13C NMR and ESR patterns for the GNRs. All of these computations reveal zero to very low HOMO-LUMO gaps that make these nanoribbons potential candidates for topological spintronics.

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Two-dimensional coronene fractal structures: topological entropy measures, energetics, NMR and ESR spectroscopic patterns and existence of isentropic structures

Cited by 36 publications

References 57 publications

Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

Computational analysis of NM-polynomial based topological indices and graph-entropies of carbon nanotube Y-junctions

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

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