The connective eccentricity index of graphs and its applications to octane isomers and benzenoid hydrocarbons

Wang, Guangfu; Yan, Lixia; Zaman, Shahid; Zhang, Minjie

doi:10.1002/qua.26334

Cited by 23 publications

(6 citation statements)

References 32 publications

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“…For quite a long time, researchers have been interested in the computation of topological indices, which is mainly related to the applications of these topological indices in nonempirical quantitative structure property relationships and quantitative structure activity relationships. Hundreds of topological indices have been introduced and studied, one may refer to [18,22,24,[41][42][43] for some recent results.…”

Section: Background and Definitionsmentioning

confidence: 99%

On the Harary Index of Graphs with Given Dissociation Number

Huang¹,

Zhang²

2023

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For a graph G = (VG, EG), a subset S ⊆ VG is called a maximum dissociation set if the induced subgraph G[S] does not contain P3 as its subgraph, and the subset has maximum cardinality. The dissociation number of G is the number of vertices in a maximum dissociation set of G. This paper mainly studies the problem of determining the maximum or minimum values of the Harary indices among all trees, bipartite graphs and general connected graphs with fixed order and dissociation number. To be specific, we determine the sharp upper bound of the Harary index among all connected graphs (resp. bipartite graphs, trees) with given order and dissociation number. The extremal graphs meeting these upper bounds are fully characterized. Furthermore, the graphs having the minimum Harary indices with fixed order n and dissociation number φ ∈ {2, 2 3 n , n − 2, n − 1} are also showed. * J.

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Section: Background and Definitionsmentioning

confidence: 99%

On the Harary Index of Graphs with Given Dissociation Number

Huang¹,

Zhang²

2023

MATCH

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“…Now we compare the modelling ability of the novel indices with some well-known and mostly used indices that include: First Zagreb index (M 1 ), second Zagreb index (M 2 ), Forgotten topological index (F), Sum connectivity index (SCI), Randić index (R), symmetric division deg index (SDD), Weiner index (W ) [47], hyper Weiner index [37] (WW), terminal Wiener index (TW) [18], Schultz index (Sc) [41], first (S 1 ) and second status connectivity index (S 2 ) [34], Gutman index (GI) [16], degree distance index (DD) [6], inverse sum indeg status (ISIS) index [7], total eccentricity connectivity index (TECI) [1], first Zagreb eccentricity connectivity Index (ZECI 1 ) [13], first (ξ 1 ) and second eccentricity connectivity index (ξ 2 ) [29,46], connective eccentricity index (CEI) [29,46], vertex adjacency energy (E) [17], Laplacian energy (LE) [21], atom bond connectivity index (ABC) [8], augmented Zagreb index (AZI) [11], geometric arithmetic index (GA) [45], harmonic index (H ) [9], Ashwini Index (A) [33], SM-index (SM) [42], vertex Zagreb energy (Z 1 E) [26], forgotten energy (FE) [26], harmonic energy (HE) [26], geometric-arithmetic energy (GAE) [40], degree-sum energy (DSE) [35], sum-connectivity energy (SCE) [48], and Randić energy (RE) [3]. From Tables 3, 4, 5, 6, 7 to 8, it is clear that among six new indices, the ND 1 index can model acentric factor of octane isomers with excellent accuracy.…”

Section: Regression Model For 67 Alkanesmentioning

confidence: 99%

QSPR analysis of some novel neighbourhood degree-based topological descriptors

Mondal

Dey²,

De³

et al. 2021

Complex Intell. Syst.

123

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Topological index is a numerical value associated with a chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighborhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. Quantitative structure property relationship (QSPR) study is a good statistical method for investigating drug activity or binding mode for different receptors. QSPR analysis of the newly introduced indices is studied here which reveals their predicting power. A comparative study of the novel indices with some well-known and mostly used indices in structure-property modelling and isomer discrimination is performed. Some mathematical properties of these indices are also discussed here.

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“…Further, Sourav Mondal et al [24] introduced six new neighbourhood degree sum indices, namely, N D 1 , N D 2 , N D 3 , N D 4 , N D 5 and N D 6 . Many researchers are working on the QSPR analysis of various molecules [3,18,8,10,11,15,16,17,23,24,25,26,33,31,32,34], since it is an economically efficient mechanism to test compounds instead of testing them in a wet lab. Moreover, QSPR analysis can be used to develop models that can forecast properties or activities of organic chemical substances.…”

Section: Introductionmentioning

confidence: 99%

Quantitative Structure - Property Relationship (QSPR) Analysis of Some Closed Neighborhood Degree Based Topological Indices for Octane Isomers

Ravi,

Desikan

2024

Preprint

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Topological descriptors defined on chemical structures are effective in understanding the properties and activities of chemical molecules. Open neighborhood degree sum based topological indices were studied recently by Vignesh and Kalyani Desikan [29]. Vignesh et al. [30] proposed the reciprocal versions of the indices mentioned in [29]. In this paper, the Quantitative Structure - Property Relationship (QSPR) analysis of the proposed closed neighborhood versions of the indices dened in [29] and [30] are analyzed. QSPR analysis is a statistical procedure for examining molecular activity. QSPR analysis of the proposed indices is performed for octane isomers to uncover their predicting power. Curvilinear regression models are obtained and analysed for the physico-chemical properties of the octane isomers in terms of the proposed indices. We fit linear, quadratic and cubic models for estimating the physico-chemical properties of octane isomers based on the proposed indices. Among our proposed models, the cubic regression model gave the best estimates for the physico-chemical properties of octane isomers. Also, the sensitivity analysis of our proposed indices is performed. Further, we compute the dened closed neighborhood topological indices forHyaluronic Acid - Curcumin Conjugates (HA)n, n>=1.

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The connective eccentricity index of graphs and its applications to octane isomers and benzenoid hydrocarbons

Cited by 23 publications

References 32 publications

On the Harary Index of Graphs with Given Dissociation Number

On the Harary Index of Graphs with Given Dissociation Number

QSPR analysis of some novel neighbourhood degree-based topological descriptors

Quantitative Structure - Property Relationship (QSPR) Analysis of Some Closed Neighborhood Degree Based Topological Indices for Octane Isomers

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