New Versions of Locating Indices and Their Significance in Predicting the Physicochemical Properties of Benzenoid Hydrocarbons

Wazzan, Suha A.; Alwardi, Anwar

doi:10.3390/sym14051022

Cited by 7 publications

(3 citation statements)

References 20 publications

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“…Extensive research has delved into numerous aspects of the Zagreb indices, including their bounds, extremal graphs, and connections to other graph invariants. For in-depth studies, refer to [12][13][14][15][16][17][18][19][20][21][22][23][24]. Alwardi et al introduced and studied some versions of entire Zagreb indices of graphs, see [25][26][27].…”

Section: Introductionmentioning

confidence: 99%

On the Entire Harmonic Index and Entire Harmonic Polynomial of Graphs

Saleh,

Alsulami

2024

Symmetry

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A topological descriptor is a numerical parameter that describes a chemical structure using the related molecular graph. Topological descriptors have significance in mathematical chemistry, particularly for studying QSPR and QSAR. In addition, if a topological descriptor has a reciprocal link with a molecular attribute, it is referred to as a topological index. The use of topological indices can help to examine the physicochemical features of chemical compounds because they encode certain attributes of a molecule. The Randić index is a molecular structure descriptor that has several applications in chemistry and medicine. In this paper, we introduce a new version of the Randić index to the inclusion of the intermolecular forces between bonds with atoms, referred to as an entire Harmonic index (EHI), and we present the entire Harmonic polynomial (EHP) of a graph. Specific formulas have been obtained for certain graph classes, and graph operations have been obtained. Bounds and some important results have been found. Furthermore, we demonstrate that the correlation coefficients for the new index lie between 0.909 and 1. In the context of enthalpy of formation and π-electronic energy, the acquired values are significantly higher than those observed for the Harmonic index and the Randić index.

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Section: Introductionmentioning

confidence: 99%

On the Entire Harmonic Index and Entire Harmonic Polynomial of Graphs

Saleh,

Alsulami

2024

Symmetry

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“…Many studies on topological indicators have been conducted in various fields of molecular graphs and networks, with a variety of indicators having been created and developed (see examples in [7][8][9][10][11]). In recent work, Wazzan et al [12], presented a detailed investigation into symmetry-adapted domination indices, particularly focusing on the enhanced domination sigma index (EDSI).…”

Section: Introductionmentioning

confidence: 99%

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Wazzan,

Ahmed

2023

Contemp. Math.

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Topological indices play a pivotal role in deciphering the structural and physicochemical properties of complex molecular structures, especially polysaccharides like amylose and blue starch-iodine compounds. However, accurately determining these indices for such compounds, considering their diverse isomeric forms, has been a persistent challenge. While various methodologies have been proposed in the literature, many fall short in versatility, often failing to provide comprehensive correlations with physicochemical properties. Addressing this gap, our study introduces a pioneering approach using ϕR-polynomial and ϕγ-polynomial methodologies. This novel method not only encompasses both chair and boat isomeric forms but also integrates density functional theory (DFT) calculations utilizing the DFT/TPSSTPSS/cc-pVTZ basis set within the Gaussian 09 software. To validate our approach, we conducted a quantitative structure-property relationship (QSPR) analysis and juxtaposed our findings with renowned compounds like nicotine and aspirin. The results unveiled robust correlations between the topological indices and the intrinsic properties of the compounds, underscoring the efficacy and reliability of our methodology. This research not only augments our comprehension of polysaccharides but also illuminates potential applications spanning pharmaceuticals, materials science, and agriculture. Furthermore, the compelling correlations observed herald the potential for the innovative design of new polysaccharides with tailored properties.

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“…By utilizing these topological indices, researchers can gain valuable insights into the properties and characteristics of various chemical compounds, allowing them to develop more accurate models and predictions. The integration of graph theory and chemistry has opened up new avenues for research in the physical sciences, and it is an exciting area that promises to yield even more insights and breakthroughs in the years to come (for more details, see [6][7][8][9][10][11]). The study of graph theory and its application to chemistry has become a rapidly growing field of research in recent years.…”

Section: Introductionmentioning

confidence: 99%

Symmetry-Adapted Domination Indices: The Enhanced Domination Sigma Index and Its Applications in QSPR Studies of Octane and Its Isomers

Wazzan

Ahmed

2023

Symmetry

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Molecular descriptors are essential in mathematical chemistry for studying quantitative structure–property relationships (QSPRs), and topological indices are a valuable source of information about molecular properties, such as size, cyclicity, branching degree, and symmetry. Graph theory has played a crucial role in the development of topological indices and dominating parameters for molecular descriptors. A molecule graph, under graph isomorphism conditions, represents an invariant number, and the graph theory approach considers dominating sets, which are subsets of the vertex set where every vertex outside the set is adjacent to at least one vertex inside the set. The dominating sigma index, a topological index that incorporates the mathematical principles of domination topological indices and the sigma index, is applicable to some families of graphs, such as book graphs and windmill graphs, and some graph operations, which have exact values for this new index. To evaluate the effectiveness of the domination sigma index in QSPR studies, a comparative analysis was conducted to establish an appropriate domination index that correlates with the physicochemical properties of octane and its isomers. Linear and non-linear models were developed using the QSPR approach to predict the properties of interest, and the results show that both the domination forgotten and domination first Zagreb indices exhibited satisfactory performance in comparison testing. Further research into QSAR/QSPR domination indices is required to build more robust models for predicting the physicochemical properties of organic compounds while maintaining the importance of symmetry.

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New Versions of Locating Indices and Their Significance in Predicting the Physicochemical Properties of Benzenoid Hydrocarbons

Cited by 7 publications

References 20 publications

On the Entire Harmonic Index and Entire Harmonic Polynomial of Graphs

On the Entire Harmonic Index and Entire Harmonic Polynomial of Graphs

Advancing Computational Insights: Domination Topological Indices of Polysaccharides Using Special Polynomials and QSPR Analysis

Symmetry-Adapted Domination Indices: The Enhanced Domination Sigma Index and Its Applications in QSPR Studies of Octane and Its Isomers

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