On Neighborhood Degree-Based Topological Analysis of Polyphenylene Network (original) (raw)

Computing Topological Indices for Molecules Structure of Polyphenylene via M-Polynomials

Polycyclic Aromatic Compounds, 2020

In a molecular graph, molecules are associated with some numerical values these values are known as topological indices. From the M-polynomial of molecular structure we can derive degree base topological indices. We can derived chemical and physical properties of chemical compound from the topological indices. To find the strain energy, melting point, boiling point, distortion and stability of chemical compound usually mathematician used topological indices. Moreover topological indices also make relation between biological activities of compound with physical properties. In this paper, we determined the M-polynomials of the structure of the molecules of polyphenylene. Then we derived some closed formulas for well-known topological indices, first Zagreb index M 1 ðGÞ, second Zagreb index M 2 ðGÞ, second modified Zagreb index mM 2 ðGÞ, general Randic index R a ðGÞ, Symmetric division index SDD(G), Harmonic index H(G), Inverse Sum index I(G) for polyphenylene structure of molecules.

QSPR Analysis of Degree-Based Topological Indices with physical properties of Benzenoid Hydrocarbons

General Letters in Mathematics

Benzenoid hydrocarbons are condensed polycyclic unsaturated fully conjugated hydrocarbons composed exclusively of six membered rings. Benzenoid system may be represented by different kinds of graphs. Each hexagon of a benzenoid or coronoid system may be represented by a single vertex. In this paper, we find the values of six important degree-based topological indices of molecular graph of benzenoid hydrocarbons. Further, we show that these parameters are highly correlated with physical properties of benzenoid hydrocarbons.

Degree-Based Topological Aspects of Polyphenylene Nanostructures

Polycyclic Aromatic Compounds, 2020

In a molecular graph, molecules are associated with some numerical values these values are known as topological indices. From the M-polynomial of molecular structure we can derived degree based topological indices. We can derived chemical and physical properties of chemical compound from the topological indices. To find the strain energy, melting point, boiling point, distortion and stability of chemical compound usually mathematician used topological indices. Moreover topological indices also make relation between biological activities of compound with physical properties. In this paper, we determined the M-polynomials of the structure of the molecules of polyphenylene nanotube and nanotori. Then we derived some closed formulas for well-known topological indices, first Zagreb index, second Zagreb index, second Modified Zagreb index mM 2 ðGÞ, general Randi c index, Symmetric division index, Harmonic index, inverse sum index for polyphenylene nanotube structure of molecules.

Role of Multiplicative Degree Based Topological Invariants in Chemical Graphs

A chemical graph is a mathematical representation of a chemical compound in which atoms and bonds are represented by nodes and lines respectively. Chemists have developed a number of useful tools from graph theory, such as topological index (TI) is structural descriptor or connectivity index used to express molecular size, branching, heat of formation, boiling points, strain energy, toughness and acyclicity. The Topological index is beneficial to establish an association between arrangement and chemical properties of chemical compounds without performing any testing. It is characterized into various categories like degree, distance, spectrum and eccentricity based. This paper consists of computation of multiplicative degree based topological indices namely multiplicative Zagreb indices, multiplicative atom bond connectivity index and generalized multiplicative geometric arithmetic index for SiC_3-I[j, k] and SiC_3-II[j, k].

On Degree-Based Topological Indices of Symmetric Chemical Structures

Symmetry

A Topological index also known as connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. In QSAR/QSPR study, physico-chemical properties and topological indices such as Randi c ´ , atom-bond connectivity (ABC) and geometric-arithmetic (GA) index are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study HDCN1(m,n) and HDCN2(m,n) of dimension m , n and derive analytical closed results of general Randi c ´ index R α ( G ) for different values of α . We also compute the general first Zagreb, ABC, GA, A B C 4 and G A 5 indices for these Hex derived cage networks for the first time and give closed formulas of these degree-based indices.

An Efficient Computational Method for a Distance-based Measure of Graphenylene Networks

World Academy of Research in Science and Engineering, 2019

Topological indices are considered as effective measures for analyzing and quantifying the topological structure of networks. Recently, many methods were proposed for calculating distance-based topological indices. In this article, the computation efficiency of a measure named the generalized Terminal Wiener index is investigated. At first, we present a method that calculates the generalized Terminal Wiener index of a specific class of graphs and particularly the graphenylene systems in a linear time complexity. After that, we use the proposed technique to analyze the structural properties of two graphenylene networks, called the graphenylene chain network n GC and the graphenylene sheet network n GS .

Topological Indices of Molecular Graph and Drug Design

International Journal for Research in Applied Science & Engineering Technology (IJRASET), 2022

The application of topology in molecular graph and drug design is covered in this article. On the basis of the most recent developments in this area, an overview of the use of topological indices (TIs) in the process of drug design and development is provided. The introduction of concepts used in drug design and discovery, graph theory, and topological indices is the primary goal of the first section of this book. Researchers can learn more about the physical characteristics, chemical reactivity, and biological activity of these chemical molecular structures by using topological indices. In order to compensate for the lack of chemical experiments and offer a theoretical foundation for the production of medications and chemical materials, topological indices on the chemical structure of chemical materials and drugs are studied. In this article, we concentrate on the family of smart polymers that are frequently utilised in the production of drugs.

On Distance-Based Topological Descriptors of Chemical Interconnection Networks

Journal of Mathematics

Structure-based topological descriptors of chemical networks enable us the prediction of physico-chemical properties and the bioactivities of compounds through QSAR/QSPR methods. Topological indices are the numerical values to represent a graph which characterises the graph. One of the latest distance-based topological index is the Mostar index. In this paper, we study the Mostar index, Szeged index, PI index, ABC GG index, and NGG index, for chain oxide network COX n , chain silicate network CS n , ortho chain S n , and para chain Q n , for the first time. Moreover, analytically closed formulae for these structures are determined.

M-polynomial-based topological indices of metal-organic networks

Main Group Metal Chemistry, 2021

Topological index (TI) is a numerical invariant that helps to understand the natural relationship of the physicochemical properties of a compound in its primary structure. George Polya introduced the idea of counting polynomials in chemical graph theory and Winer made the use of TI in chemical compounds working on the paraffin's boiling point. The literature of the topological indices and counting polynomials of different graphs has grown extremely since that time. Metal-organic network (MON) is a group of different chemical compounds that consist of metal ions and organic ligands to represent unique morphology, excellent chemical stability, large pore volume, and very high surface area. Working on structures, characteristics, and synthesis of various MONs show the importance of these networks with useful applications, such as sensing of different gases, assessment of chemicals, environmental hazard, heterogeneous catalysis, gas and energy storage devices of excellent material, ...

Four New Topological Indices Based on the Molecular Path Code

Journal of Chemical Information and Modeling, 2007

The sequence of all paths p i of lengths i) 1 to the maximum possible length in a hydrogen-depleted molecular graph (which sequence is also called the molecular path code) contains significant information on the molecular topology, and as such it is a reasonable choice to be selected as the basis of topological indices (TIs). Four new (or five partly new) TIs with progressively improved performance (judged by correctly reflecting branching, centricity, and cyclicity of graphs, ordering of alkanes, and low degeneracy) have been explored. (i) By summing the squares of all numbers in the sequence one obtains Σ i p i 2 , and by dividing this sum by one plus the cyclomatic number, a Quadratic TI is obtained: Q) Σ i p i 2 /(µ+1). (ii) On summing the Square roots of all numbers in the sequence one obtains Σ i p i 1/2 , and by dividing this sum by one plus the cyclomatic number, the TI denoted by S is obtained: S) Σ i p i 1/2 /(µ+1). (iii) On dividing terms in this sum by the corresponding topological distances, one obtains the Distance-reduced index D) Σ i {p i 1/2 /[i(µ+1)]}. Two similar formulas define the next two indices, the first one with no square roots: (iv) distance-Attenuated index: A) Σ i {p i /[i(µ + 1)]}; and (v) the last TI with two square roots: Path-count index: P) Σ i {p i 1/2 / [i 1/2 (µ + 1)]}. These five TIs are compared for their degeneracy, ordering of alkanes, and performance in QSPR (for all alkanes with 3-12 carbon atoms and for all possible chemical cyclic or acyclic graphs with 4-6 carbon atoms) in correlations with six physical properties and one chemical property. † Dedicated to Professor Nenad Trinajstić on the occasion of his 70th birthday.