Degree- and irregularity-based molecular descriptors for benzenoid systems

Chu, Yu‐Ming; Julietraja, K.; Venugopal, P.; Siddiqui, Muhammad Kamran; Prabhu, S.

doi:10.1140/epjp/s13360-020-01033-z

Cited by 23 publications

(9 citation statements)

References 42 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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“…While, the chemical bonding is described by the edge [16]. The degree based on the vertex is most commonly used in QSPR [17,18]. To describe the method of calculation of topology indices, it is illustrated with specific example, molecules of 2,3-dimethylbutane.…”

Section: A Topology Indicesmentioning

confidence: 99%

Machine Learning Predictor Models in the Electronic Properties of Alkanes based on Degree-Topology Indices

Zabidi¹,

Alias²,

Zakaria³

et al. 2021

IJETAE

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New topology indices that are degree-based have been introduced to represent molecular structure from chemical graph theory. The indices give a new sight into the physical properties of the chemical compounds. The correlation of physiochemical properties with chemical graph theory can be done using the Quantitative Structure Properties Relationship (QSPR). Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) are two basic electronic properties that describe the physiochemical of molecular structure. In computational chemistry, HOMO and LUMO can be calculated by ab initio molecular orbital calculation such as semi-empirical and density functional theory (DFT) method. However, these methods are time-consuming computations. In this paper, predictor model of HOMO and LUMO were developed using Machine Learning algorithms namely Linear Regression, Ridge Regression, LASSO Regression and Elastic Net Regression. The results showed that the performance achievement of each of the machine learning algorithms varied in accordance to the topology indices descriptors and the most outperformed model was presented by Linear Regression with the Moment Balaban Indices (JJ). This paper provides the fundamental design and implementation framework of predicting the HOMO and LUMO electronic properties

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“…Recently, Julietraja and Venugopal [19] determined the VDB indices for single-hole coronoids. 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].…”

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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Degree- and irregularity-based molecular descriptors for benzenoid systems

Cited by 23 publications

References 42 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

Machine Learning Predictor Models in the Electronic Properties of Alkanes based on Degree-Topology Indices

Theoretical Analysis of Superphenalene Using Different Kinds of VDB Indices

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