M-Polynomial and Degree-Based Molecular Descriptors of Certain Classes of Benzenoid Systems

Julietraja, K.; Venugopal, P.; Prabhu, S.; Liu, Jia‐Bao

doi:10.1080/10406638.2020.1867205

Cited by 21 publications

(15 citation statements)

References 44 publications

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“…To know more about neighborhood degree based topological indices and its applications reader can refer [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41].…”

Section: Preliminariesmentioning

confidence: 99%

Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial

Govardhan

Santiago

Prabhu³

et al. 2022

Preprint

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For a long time, the structure and characteristics of benzene and other arenes have piqued researchers curiosity in quantum chemistry. The structural features of polycyclic aromatic compounds, like the fundamental molecular topology, have a strong influence on their chemical and biological properties. Quantitative structure-activity and property relationship (QSAR/QSPR) techniques for predicting characteristics of polycyclic aromatic compounds (PAC) and related graphs from chemical structures have been developed in this approach. To obtain degree-based topological indices, we have many polynomials. The neighbourhood M-polynomial is one of these polynomials, which is used to produce a number of topological indices based on neighborhood degree sum. In this study, we offer the exact analytical expressions of neighborhood M-polynomial and their corresponding topological indices for supercoronene (SC), cove-hexabenzocoronene (cHBC), and triangular-shaped discotic graphene (TDG) with hexabenzocorenene (HBC) as the base molecule. The findings could help with the development of physicochemical characteristic prediction.

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“…To know more about neighborhood degree based topological indices and its applications reader can refer [27][28][29][30][31][32][33][34][35][36][37][38][39][40][41].…”

Section: Preliminariesmentioning

confidence: 99%

Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial

Govardhan

Santiago

Prabhu³

et al. 2022

Preprint

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“…ese special cases are used to predict the resonance energy of aromatic molecules and have attracted a great deal of interest in the field of theoretical chemistry as ideal models to explore conjugation circuits of π-electrons [34,35]. We will represent coronoid structure as…”

Section: Coronoid System C 1 [U V W X]mentioning

confidence: 99%

“…erefore, equation ( 1) with Tables 1 and 2 is in the form as follows: e coronoid system of D is delineated as C 2 [n, p, q, r], in which x ≥ 1, u ≥ 3, and 1 ≤ v < w ≤ u. Figure 3 shows the coronoid system of C 2 [u, v, w, x] [34,35].…”

Section: E Geometric Arithmetic Entropy C 1 [U V W X] Simple Calculations With Tablesmentioning

confidence: 99%

On Computation and Analysis of Topological Index‐Based Invariants for Complex Coronoid Systems

et al. 2021

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In chemical graph theory, benzenoid systems are interrogated as they exhibit the chemical compounds known as benzenoid hydrocarbons. Benzenoid schemes are circumscribed as planar connected finite graphs having no cut vertices wherein the entire internal sections are collaboratively congruent regular hexagon. The past couple of decennium has acknowledged an extravagant development regarding implementation of information theoretic framework in miscellaneous ramification of science, for instance, in social sciences, biological, physical, and engineering. Explicitly, this tremendous improvement has been outstanding in the field of soft computing, molecular biology, and information technology. The information theory, delineated by Claud Shannon, has no less importance when it was considered. Shannon put forwarded the apprehension of entropy to enumerate upper bounds in transmission rates in telephonic channels, in optical communication, and in wireless. The prestigious feature of entropy is that it entitles the amount of uncertainty in a system. The substantial participation of this paper is to explore characteristics of graph entropies and then keep moving forward to talk about the formation of coronoid polycyclic aromatic hydrocarbons. Likewise, we estimate entropies through precise topological indices established on degree of terminal nodes.

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“…Chu et al [20] calculated the VDB and irregularitybased TIs for certain classes of PAHs. Julietraja et al also estimated the VDB indices for some PAHs using the M-polynomial [21][22][23]. Radhakrishnan et al studied distance-based indices for two different kinds of PAHs, including superphenalene in [24].…”

Section: Introductionmentioning

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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M-Polynomial and Degree-Based Molecular Descriptors of Certain Classes of Benzenoid Systems

Cited by 21 publications

References 44 publications

Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial

Computing Neighborhood Degree based TI's of Supercoronene and Triangle-shaped Discotic Graphene through NM-polynomial

On Computation and Analysis of Topological Index‐Based Invariants for Complex Coronoid Systems

Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices

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