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Computation of Vertex-Based Topological Indices of Middle Graph of Alkane
Alkanes are the primary constituents of methane or natural gas that can also be found in volcanic crust. As a result of methane as a heat source, humans may cook without using any fuel in a volcanic environment. Propane which is an alkane derivative is safer alternative to methane and is commonly present in gas cooking fuel, as well as a tiny amount of gasoline and matches. The primary ingredient in automobile especially gasoline is also alkane in the form of octane. Topological indices are largely applied in chemistry to improve the quantitative structure relationship in which the properties of the molecules can be linked with their chemical structures. In this research work, we will calculate the certain well-known topological indices of the middle graph of alkane based on vertex degree and also present a numerical and graphical comparison of computed topological indices.
1. Introduction and Preliminaries
Assume that is a simple and without loops molecular graph. The vertices represent the atoms of the molecule denoted by , while the edges show chemical bonds. The edges in the graph that connect to a vertex are referred as degree of vertex. A degree vertex is represented by and where . For unspecified terminologies and notations, we recommended .
Chemical graph theory plays a vital role for the modeling of molecular structure, and it is also used to study chemical and physical properties of chemical compounds. Graph theory is used to assess the link between some graphs that are generated by using defined graph operations such as middle graph, double graph, and the strong double graph . Topological indices offer significant information about the chemical structure, molecules, and quantitative structure-activity relationships. Topological index is numerical number or mathematical calculation that may be applied to several molecular graphs .
The symmetric division degree index of connected graph  is defined as follows:where show the degree of vertex and in graph .
A variant of the Randic connectivity index is sum-connectivity index , which is defined as follows:
Let G be molecular graph, then the Randic connectivity index  is defined as follows:
The Harmonic index  is defined as follows:
The First-Zagreb index  is defined as follows:
The Second-Zagreb index  is defined as follows:
Definition 1. The alkane contains carbon (C) and hydrogen (H) atoms in which all the carbon-carbon bonds are single where carbon and hydrogen are arranged in tree structure as shown in Figure 1(a) while the molecular structures are as shown in Figure 1(b). () is chemical formula of the alkane . Alkanes with 1–3 carbons do not exist in isomeric form because every formula has the same arrangement of atoms.
Definition 2. The middle graph of a graph G is the graph, whose vertex set is U , where two vertices are adjacent if and only if they are either adjacent edges of G or one is a vertex and the other is an edge incident with it . The middle graph of graph G is denoted by . For example, the middle graph of alkane is depicted in Figure 2.
2. Degree-Based Topological Indices of Middle Graph of Alkane
Here, we determine degree-based indices for the middle graph of alkane where t ≥ 2. ”
Theorem 1. The symmetric division degree index of the middle graph of alkane is
Proof. The middle graph of alkane has vertices of degree , vertices of degree , vertices of degree 5, and vertices of degree 8. The edge set can be divided into different partitions of the form , where du and dv represent the degree of vertices u and v, respectively.
In , we get edge of type , , , , , and ; the edges of these types are given in Table.
Now, by using Table 1 and equation (1),
Theorem 2. The sum-connectivity index of middle graph of Alkane is
Proof. Now, by using Table and equation (2), we get
Theorem 3. The Randic connectivity index of the middle graph of alkane is
Proof. Now, by using Table and equation (3), we get
Theorem 4. The Harmonic index of the middle graph of alkane is
Proof. Now, by using Table and equation (4), we get
Theorem 5. The First-Zagreb index of middle graph of alkane is
Proof. Now, by using Table and equation (5), we get
Theorem 6. The Second-Zagreb index of middle graph of alkane is
Proof. Now, by using Table and equation (6), we get
Here, in Table 2 and Figure 3, we express the numerical and graphical comparison of topological indices involved symmetric division degree index (SD), sum-connectivity index (SC), Randic connectivity index (RC), First-Zagreb index , Second-Zagreb index , and Harmonic index (H) for of middle graph of alkane .
We have calculated the closed formulae of degree-based topological indices like as symmetric division degree index (SD), sum-connectivity index (SC), Randic connectivity index (RC), First-Zagreb index , Second-Zagreb index , and Harmonic index (H) of middle graph of alkane , where t ≥ 2. Chemical compounds can be computed by these degree-based indices in order to identify their several properties. The comparison and geometric structure of attained results are presented numerically and graphically.
No data were used in this manuscript.
Conflicts of Interest
The authors declare that they have no conflicts of interest.
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