On topological indices and entropies of diamond structure

Ishfaq, Faiza; Nadeem, Muhammad Faisal; El‐Bahy, Zeinhom M.

doi:10.1002/qua.27207

Cited by 7 publications

(3 citation statements)

References 22 publications

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“…Indeed, the highly symmetric buckminsterfullerene is confirmed to be the most stable species among small molecules, fullerenes, and clusters, which corroborates with experimental observations. Furthermore, we note that other topological indices have been applied to different forms of carbon and other complex networks such as diamond and other metal organic frameworks [84,85].…”

Section: Resultsmentioning

confidence: 99%

New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices

Balasubramanian

2024

Symmetry

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We have developed novel polynomials called delta polynomials, which are, in turn, derived from the characteristic and matching polynomials of graphs associated with polycyclic aromatic compounds. Natural logarithmic aromatic indices are derived from these delta polynomials, which are shown to provide new insights into the aromaticity of polycyclic aromatic compounds, including the highly symmetric C60 buckminsterfullerene, several other fullerenes, graphene, kekulene series and other cycloarenes, such as polycyclic circumcoronaphenes and coronoids. The newly developed aromatic index yields a value of 6.77 for graphene, 6.516865 for buckminsterfullerene C60(Ih), 5.914023 for kekulene (D6h symmetry), 6.064420 for coronene (D6h), 6.137828 for circumcoronene (D6h), 6.069668 for dicronylene and so forth. Hence, the novel scaled logarithmic aromatic delta indices developed here appear to provide good quantitative measures of aromaticity, especially when they are used in conjunction with other aromatic indicators.

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Section: Resultsmentioning

confidence: 99%

New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices

Balasubramanian

2024

Symmetry

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“…Within chemical systems, this theory acts as a branch of mathematical chemistry that deals with molecular structures. In computational chemistry chemical graph theory provides methods such as QSAR, QSPR, and QSAR, which chemists and pharmacists utilize to do more future research [22–24]. Topological indices acts as a significant tool in chemical graph theory and are essential factors for analysing the physicochemical properties of chemical compound structures.…”

Section: Introductionmentioning

confidence: 99%

QSPR analysis for certain bio‐molecular architectures

Renai,

Roy,

Govardhan

2024

Int J of Quantum Chemistry

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Flavonoids are known for its mechanism of antioxidant property which can prevent DNA damage. These natural products' anticancer and antiviral properties are linked to their mechanism of action. Various examinations reveals that, there will be a adjacent relationship between the molecular structure and their physicochemical properties such as boiling point, melting point, entropy, and so forth. In this work we have presented the physicochemical analysis and determination of ‐electron energy for some bio‐molecular structures namely Erythroxylum Flavonoids, DNA (deoxyribonuclic acid), and RNA (ribonuclic acid). Additionally, the QSPR analysis of bio‐molecular structures using ten degree based topological indices are discussed to assist researchers in understanding the chemical reactions and physical properties related with them. Furthermore, we demonstrated that the indices values correlate well with the physicochemical properties of flavonoids, DNA, and RNA molecular structures from the presented regression model.

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“…Recent research has focused on using entropy-based indices and degree-based indices to study diverse chemical structures, including H-naphtalenic nanosheet, sudoku nanosheet, terpyridine nanosheets, porous graphenes, tetragonal zeolite merlinoites and silicon-carbon networks [21][22][23][24][25]. Moreover, entropy indices have found application in the analysis of graphite carbon nitride, titanium dioxide, benzoid hydrocarbons, complex benzene systems, sodium oxide, polyphenylene structure, diamond structure, drug structures and twisted cylinder-nonorientable hexagonal mobius strip [26][27][28][29][30][31][32][33][34]. Further, we have incorporated the preeminent decision-making method, multi-criteria decision making (MCDM), into the realm of topological indices to attain optimality and ideality in carbon nanostructures.…”

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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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On topological indices and entropies of diamond structure

Cited by 7 publications

References 22 publications

New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices

New Insights into Aromaticity through Novel Delta Polynomials and Delta Aromatic Indices

QSPR analysis for certain bio‐molecular architectures

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

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