Neighborhood degree sum-based molecular descriptors of fractal and Cayley tree dendrimers

Mondal, Sourav; De, Nilanjan; Pal, Anita

doi:10.1140/epjp/s13360-021-01292-4

Cited by 25 publications

(12 citation statements)

References 53 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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“…is the degree sum of neighbour vertices of 𝑣 in 𝑉(𝐺). This descriptor is defined by [17] and studied by [18][19][20][21][22][23].…”

Section: 𝑢𝑣∈𝐸(𝐺)mentioning

confidence: 99%

Generalized Second Neighborhood Zagreb Index: Mathematical Inequalities and Chemical Applicability of PAHs

Chaluvaraju

2022

rrijm

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Topological indices are graphical invariants that relate a numeric number to a graph, which is structurally invariant and predicts the chemical, biological and physical features of the molecular graphs. In this work, mathematical inequalities of generalized second neighborhood Zagreb index are obtained. Further, generalized second neighborhood Zagreb indices for some particular values are computed for some basic polycyclic aromatic hydrocarbons, and the QSPR analysis are also obtained.

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“…Due to significant impact in describing various features of molecule, researchers are paying close attention to neighborhood degree sum-based descriptors [4][5][6][7][8][9]. Their application potential in predicting the physico-chemical properties of molecule and isomer discrimination are investigated in [10][11][12]. The neighborhood inverse sum indeg (N I) index is one such descriptor, which appeared in 2019 [13] but was established as an effective structural descriptor in 2020 [12].…”

Section: Introductionmentioning

confidence: 99%

“…Their application potential in predicting the physico-chemical properties of molecule and isomer discrimination are investigated in [10][11][12]. The neighborhood inverse sum indeg (N I) index is one such descriptor, which appeared in 2019 [13] but was established as an effective structural descriptor in 2020 [12]. Its formulation is as follows:…”

Section: Introductionmentioning

confidence: 99%

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On Neighborhood Inverse Sum Indeg Energy of Molecular Graphs

et al. 2022

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The spectral graph theory explores connections between combinatorial features of graphs and algebraic properties of associated matrices. The neighborhood inverse sum indeg (NI) index was recently proposed and explored to be a significant molecular descriptor. Our aim is to investigate the NI index from a spectral standpoint, for which a suitable matrix is proposed. The matrix is symmetric since it is generated from the edge connection information of undirected graphs. A novel graph energy is introduced based on the eigenvalues of that matrix. The usefulness of the energy as a molecular structural descriptor is analyzed by investigating predictive potential and isomer discrimination ability. Fundamental mathematical properties of the present spectrum and energy are investigated. The spectrum of the bipartite class of graphs is identified to be symmetric about the origin of the real line. Bounds of the spectral radius and the energy are explained by identifying the respective extremal graphs.

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Neighborhood degree sum-based molecular descriptors of fractal and Cayley tree dendrimers

Cited by 25 publications

References 53 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

Generalized Second Neighborhood Zagreb Index: Mathematical Inequalities and Chemical Applicability of PAHs

On Neighborhood Inverse Sum Indeg Energy of Molecular Graphs

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