Structural Analysis of Three Types of PAHs using Entropy Measures

Julietraja, K.; Venugopal, P.; Prabhu, S.; Arulmozhi, Arumugam Krishnan; Siddiqui, Muhammad Kamran

doi:10.1080/10406638.2021.1884101

Cited by 26 publications

(12 citation statements)

References 39 publications

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“…ese properties include a wide range of thermodynamics, such as melting and boiling points and vapour enthalpies, as well as resistance and toxicity [39,40].…”

Section: Irregularity Indices For Qspr Studiesmentioning

confidence: 99%

Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices

Julietraja

Alsinai

Alameri

2022

Journal of Chemistry

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Topological indices (TIs) are numerical quantities that enable theoretical chemists to analyse molecular structures mathematically. These TIs are essential to exploring chemical compounds using theoretical techniques like QSAR/QSPR methods. Superphenalene is a large polycyclic aromatic hydrocarbon molecule which has been quickly gaining importance as a building block for alternate energy providers due to its photovoltaic properties. The exciting features of this compound, coupled with its potential applications, warrant an investigation of its nature and properties from a structural perspective. The objective of this research is to compute the proper analytical expressions of four kinds of vertex degree-based (VDB) indices for superphenalene. The numerical values of these indices and 3D graphical representations also help in understanding the relationship between the VDB indices of the compound and its underlying chemical structure quantitatively.

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“…ese properties include a wide range of thermodynamics, such as melting and boiling points and vapour enthalpies, as well as resistance and toxicity [39,40].…”

Section: Irregularity Indices For Qspr Studiesmentioning

confidence: 99%

Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices

Julietraja

Alsinai

Alameri

2022

Journal of Chemistry

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“…en, using the equation of reduced second Zagreb entropy, the result is obtained as [16] 􏽨 􏽩 × [24rs + 12s] ×[25] [25] 􏽨 􏽩 × [24rs − 6r] ×[36] [36] 􏽨 􏽩 􏽨 􏽩.…”

Section: S No Degree-based Entropymentioning

confidence: 99%

“…Julietraja et al analyzed the degree-based molecular descriptors using M-polynomial for certain classes of benzenoid systems [14,15]. Julietraja et al used entropy measures to investigate three prominent classes of PAHs [16].…”

Section: Introductionmentioning

confidence: 99%

VDB Entropy Measures and Irregularity-Based Indices for the Rectangular Kekulene System

Zhao

Julietraja²,

Venugopal

et al. 2021

Journal of Mathematics

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Theoretical chemists are fascinated by polycyclic aromatic hydrocarbons (PAHs) because of their unique electromagnetic and other significant properties, such as superaromaticity. The study of PAHs has been steadily increasing because of their wide-ranging applications in several fields, like steel manufacturing, shale oil extraction, coal gasification, production of coke, tar distillation, and nanosciences. Topological indices (TIs) are numerical quantities that give a mathematical expression for the chemical structures. They are useful and cost-effective tools for predicting the properties of chemical compounds theoretically. Entropic network measures are a type of TIs with a broad array of applications, involving quantitative characterization of molecular structures and the investigation of some specific chemical properties of molecular graphs. Irregularity indices are numerical parameters that quantify the irregularity of a molecular graph and are used to predict some of the chemical properties, including boiling points, resistance, enthalpy of vaporization, entropy, melting points, and toxicity. This study aims to determine analytical expressions for the VDB entropy and irregularity-based indices in the rectangular Kekulene system.

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“…The Some following indices like PI index PI(G), and Sd index Sd(G) were generated using the first derivatives of Omega, Theta polynomials. In QSPR/QSAR investigations, a topological index known as the PI index was associated with the Szeged and Wiener indices and used as a well qualified parameter [39][40][41][42][43][44].…”

Section: Introductionmentioning

confidence: 99%

Quantitative Structural Edge-version Topological Descriptors for Boric Acid Graphite Structure

Santiago

2022

Preprint

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A quantitative structural analysis was carried out to predict the physical properties of boric acid structure. A topological descriptor of chemical molecule structure is a numerical value that distinguishes between a base structure and its branching pattern in the knowledge of chemical, physical, and biological aspects of molecular structure. In modern chemistry, theoretical chemistry, pharmacology, toxicology, and environmental chemistry, a large number of numerical graph invariants (topological indices) have been established and used for correlation analysis. In this paper, edge-version of distance based topological descriptors like edge Wiener, edge Szeged, edge PI and vertex-edge Wiener are computed for the structure of boric acid graphite sheet and Theta, Omega, Sd and PI polynomials and their subsequent topological indices for boric acid graphite structure are quantified. Further, using Theta and Omega polynomials, we devise a new approach for calculating the PI and Sd indices.

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Structural Analysis of Three Types of PAHs using Entropy Measures

Cited by 26 publications

References 39 publications

Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices

Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices

VDB Entropy Measures and Irregularity-Based Indices for the Rectangular Kekulene System

Quantitative Structural Edge-version Topological Descriptors for Boric Acid Graphite Structure

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