Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance

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

doi:10.1021/acs.jpca.1c06264

Cited by 66 publications

(30 citation statements)

References 76 publications

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“…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%

“…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%

“…Chemical graph theory is a tool that facilitates mathematical characterization of the underlying complex structures of coronene-based MOFs and thus provides insights into their structures and properties. A product of chemical graph theory is the topological index which is a structural descriptor that aids in characterizing the underlying connectivities of complex molecular structures, − thereby providing tools for the prediction of the properties. − Furthermore, the International Union of Pure and Applied Chemistry (IUPAC) has also recommended the topological indices for interpreting the descriptions of these MOF crystal structures, as the topology of every MOF structure is unique pertaining to its arrangement of atoms and bonds . A large number of topological indices that are based on topological distances and vertex degrees have been developed over the years in order to predict the physicochemical properties and activities of molecules. − Likewise, graph entropy based on Shannon’s definition is an information–theoretic index that associates deterministic and probabilistic distributions to the topological index functions in order to characterize the underlying structural orders and complexities of molecular structures. − The entropy-based indices of various molecular frameworks have gained interest in recent years. − 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.…”

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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“…Therefore, it is an efficient method in avoiding expensive and time-consuming laboratory experiments. For further information regarding the concept refer (11)(12)(13)(14)(15) .…”

Section: Introductionmentioning

confidence: 99%

On Entropy Measures of Thiophene Dendrimers Using Degree Based Structural Descriptors

Xavier¹,

A²,

Varghese³

et al. 2023

IJST

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Objectives: This study evaluates various degree-based topological indices and corresponding entropy measures of thiophene dendrimers. Methods:We begin by implementing the traditional edge partition method for estimating the structural correlation of two variations of thiophene dendrimers before focusing about graph entropy measurements, using Shannon's entropy model. Findings: Various degree based molecular descriptors of two variations of thiophene dendrimers and their corresponding entropies have been obtained. In addition, a comparative analysis of these descriptors have also been carried out. Novelty: The concept of investigating a structure as the result of arbitrary communication is the key innovative notion. This insight allowed Shannon's entropy estimates to be utilized for calculating the structural information content of a chemical compound. Due to the wide range of applications, thiophene dendrimers stand out in the field of organic electronics. As a result, these evaluations can be used for exploring the data required for conducting experiments using this dendrimer family.

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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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Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance

Cited by 66 publications

References 76 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

On Entropy Measures of Thiophene Dendrimers Using Degree Based Structural Descriptors

Topological and Spectral Properties of Wavy Zigzag Nanoribbons

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