scholarly journals Eccentricity-Based Topological Invariants of Some Chemical Graphs

Atoms ◽  
2019 ◽  
Vol 7 (1) ◽  
pp. 21 ◽  
Author(s):  
Nazeran Idrees ◽  
Muhammad Saif ◽  
Tehmina Anwar
Keyword(s):  
Boiling Point ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Topological Indices ◽  
Topological Invariants ◽  
Circulant Graphs ◽  
Eccentric Connectivity Index ◽  
Molecular Graphs ◽  
Eccentricity Index ◽  
Physical And Chemical

Topological index is an invariant of molecular graphs which correlates the structure with different physical and chemical invariants of the compound like boiling point, chemical reactivity, stability, Kovat’s constant etc. Eccentricity-based topological indices, like eccentric connectivity index, connective eccentric index, first Zagreb eccentricity index, and second Zagreb eccentricity index were analyzed and computed for families of Dutch windmill graphs and circulant graphs.

scholarly journals Eccentric topological properties of a graph associated to a finite dimensional vector space

2020 ◽  
Vol 43 (1) ◽  
pp. 164-176
Author(s):  
Jia-Bao Liu ◽  
Imran Khalid ◽  
Mohammad Tariq Rahim ◽  
Masood Ur Rehman ◽  
Faisal Ali ◽  
...  
Keyword(s):  
Vector Space ◽  
Topological Index ◽  
Topological Indices ◽  
Connectivity Index ◽  
Dimensional Vector ◽  
Eccentric Connectivity Index ◽  
Dimensional Vector Space ◽  
Eccentricity Index ◽  
Finite Dimensional Vector Space ◽  
Finite Dimensional

AbstractA topological index is actually designed by transforming a chemical structure into a number. Topological index is a graph invariant which characterizes the topology of the graph and remains invariant under graph automorphism. Eccentricity based topological indices are of great importance and play a vital role in chemical graph theory. In this article, we consider a graph (non-zero component graph) associated to a finite dimensional vector space over a finite filed in the context of the following eleven eccentricity based topological indices: total eccentricity index; average eccentricity index; eccentric connectivity index; eccentric distance sum index; adjacent distance sum index; connective eccentricity index; geometric arithmetic index; atom bond connectivity index; and three versions of Zagreb indices. Relationship of the investigated indices and their dependency with respect to the involved parameters are also visualized by evaluating them numerically and by plotting their results.

Application of Corona Product of Graphs in Computing Topological Indices of Some Special Chemical Graphs

2017 ◽  
pp. 82-101
Author(s):  
Nilanjan De
Keyword(s):  
Topological Indices ◽  
Connectivity Index ◽  
Eccentric Connectivity Index ◽  
Molecular Graphs ◽  
Mathematical Chemistry ◽  
Graph Operations ◽  
Eccentricity Index ◽  
Chemical Graphs ◽  
Product Of Graphs ◽  
Corona Product

Graph operations play a very important role in mathematical chemistry, since some chemically interesting graphs can be obtained from some simpler graphs by different graph operations. In this chapter, some eccentricity based topological indices such as the total eccentricity index, eccentric connectivity index, modified eccentric connectivity index and connective eccentricity index and their respective polynomial versions of corona product of two graphs have been studied and also these indices of some important classes of chemically interesting molecular graphs are determined by specializing the components of corona product of graphs.

scholarly journals Topological invariants for the line graphs of some classes of graphs

2019 ◽  
Vol 17 (1) ◽  
pp. 1483-1490
Author(s):  
Xiaoqing Zhou ◽  
Mustafa Habib ◽  
Tariq Javeed Zia ◽  
Asim Naseem ◽  
Anila Hanif ◽  
...  
Keyword(s):  
Communication Theory ◽  
Chemical Reactivity ◽  
Line Graph ◽  
Chemical Properties ◽  
Topological Invariants ◽  
Line Graphs ◽  
Physical And Chemical Properties ◽  
Physical And Chemical ◽  
Ladder Graphs ◽  
And Chemical Properties

AbstractGraph theory plays important roles in the fields of electronic and electrical engineering. For example, it is critical in signal processing, networking, communication theory, and many other important topics. A topological index (TI) is a real number attached to graph networks and correlates the chemical networks with physical and chemical properties, as well as with chemical reactivity. In this paper, our aim is to compute degree-dependent TIs for the line graph of the Wheel and Ladder graphs. To perform these computations, we first computed M-polynomials and then from the M-polynomials we recovered nine degree-dependent TIs for the line graph of the Wheel and Ladder graphs.

scholarly journals Topological Indices of Para-line Graphs of V-Phenylenic Nanostructures

2019 ◽  
Vol 17 (1) ◽  
pp. 260-266 ◽  
Author(s):  
Imran Nadeem ◽  
Hani Shaker ◽  
Muhammad Hussain ◽  
Asim Naseem
Keyword(s):  
Chemical Properties ◽  
Topological Indices ◽  
Structural Chemistry ◽  
Line Graphs ◽  
Physical And Chemical Properties ◽  
Graph Invariants ◽  
Molecular Graphs ◽  
Physical And Chemical ◽  
And Chemical Properties

Abstract The degree-based topological indices are numerical graph invariants which are used to correlate the physical and chemical properties of a molecule with its structure. Para-line graphs are used to represent the structures of molecules in another way and these representations are important in structural chemistry. In this article, we study certain well-known degree-based topological indices for the para-line graphs of V-Phenylenic 2D lattice, V-Phenylenic nanotube and nanotorus by using the symmetries of their molecular graphs.

On eccentricity-based topological descriptors of water-soluble dendrimers

2018 ◽  
Vol 74 (1-2) ◽  
pp. 25-33 ◽  
Author(s):  
Zahid Iqbal ◽  
Muhammad Ishaq ◽  
Adnan Aslam ◽  
Wei Gao
Keyword(s):  
Molecular Structure ◽  
Chemical Properties ◽  
Topological Indices ◽  
Water Soluble ◽  
Connectivity Index ◽  
Topological Descriptors ◽  
Physical And Chemical Properties ◽  
Eccentric Connectivity Index ◽  
Physical And Chemical ◽  
And Chemical Properties

AbstractPrevious studies show that certain physical and chemical properties of chemical compounds are closely related with their molecular structure. As a theoretical basis, it provides a new way of thinking by analyzing the molecular structure of the compounds to understand their physical and chemical properties. The molecular topological indices are numerical invariants of a molecular graph and are useful to predict their bioactivity. Among these topological indices, the eccentric-connectivity index has a prominent place, because of its high degree of predictability of pharmaceutical properties. In this article, we compute the closed formulae of eccentric-connectivity–based indices and its corresponding polynomial for water-soluble perylenediimides-cored polyglycerol dendrimers. Furthermore, the edge version of eccentric-connectivity index for a new class of dendrimers is determined. The conclusions we obtained in this article illustrate the promising application prospects in the field of bioinformatics and nanomaterial engineering.

scholarly journals A Computational Approach on Acetaminophen Drug using Degree-Based Topological Indices and M-Polynomials

2021 ◽  
Vol 12 (6) ◽  
pp. 7249-7266
Keyword(s):  
Biological Activity ◽  
Physicochemical Properties ◽  
Chemical Structure ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Computational Approach ◽  
Topological Indices ◽  
Numerical Representation ◽  
Essential Drug

Topological index is a numerical representation of a chemical structure. Based on these indices, physicochemical properties, thermodynamic behavior, chemical reactivity, and biological activity of chemical compounds are calculated. Acetaminophen is an essential drug to prevent/treat various types of viral fever, including malaria, flu, dengue, SARS, and even COVID-19. This paper computes the sum and multiplicative version of various topological indices such as General Zagreb, General Randić, General OGA, AG, ISI, SDD, Forgotten indices M-polynomials of Acetaminophen. To the best of our knowledge, for the Acetaminophen drugs, these indices have not been computed previously.

scholarly journals M-Polynomials and Associated Topological Indices of Sodalite Materials

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Ghazanfar Abbas ◽  
Muhammad Ibrahim ◽  
Ali Ahmad ◽  
Muhammad Azeem ◽  
Kashif Elahi
Keyword(s):  
Greenhouse Gases ◽  
Topological Index ◽  
Low Cost ◽  
Chemical Properties ◽  
Topological Indices ◽  
Mathematical Tool ◽  
Physical And Chemical Properties ◽  
Natural Zeolites ◽  
Physical And Chemical ◽  
And Chemical Properties

Natural zeolites are commonly described as macromolecular sieves. Zeolite networks are very trendy chemical networks due to their low-cost implementation. Sodalite network is one of the most studied types of zeolite networks. It helps in the removal of greenhouse gases. To study this rich network, we use an authentic mathematical tool known as M-polynomials of the topological index and show some physical and chemical properties in numerical form, and to understand the structure deeply, we compare different legitimate M-polynomials of topological indices, concluding in the form of graphical comparisons.

scholarly journals On Eccentricity-Based Topological Indices and Polynomials of Phosphorus Containing Dendrimers

2018 ◽  
Author(s):  
Shin Min Kang ◽  
Zahid Iqbal ◽  
Muhammad Ishaq ◽  
Rabia Sarfraz ◽  
Adnan Aslam ◽  
...  
Keyword(s):  
Topological Indices ◽  
Connectivity Index ◽  
The Other ◽  
Topological Descriptors ◽  
Eccentric Connectivity Index ◽  
Important Place ◽  
Eccentricity Index ◽  
Phosphorus Containing ◽  
Pharmaceutical Properties ◽  
High Degree

In the study of QSAR/QSPR, due to high degree of predictability of pharmaceutical properties, the eccentric-connectivity index has very important place among the other topological descriptors, In this paper, we compute the exact formulas of eccentric-connectivity index and its corresponding polynomial, total eccentric-connectivity index and its corresponding polynomial, first Zagreb eccentricity index, augmented eccentric-connectivity index, modified eccentric-connectivity index and its corresponding polynomial for a class of phosphorus containing dendrimers.

scholarly journals M-Polynomials and Degree-Based Topological Indices of Bismuth Tri-Iodide

2018 ◽  
Author(s):  
Young Chel Kwun ◽  
Abaid ur Rehman Virk ◽  
Waqas Nazeer ◽  
Shin Min Kang
Keyword(s):  
Topological Index ◽  
Molecular Graph ◽  
Topological Indices ◽  
Topological Invariants ◽  
Temporal Development ◽  
Logical Derivation

The topological index is a numerical quantity based on the characteristics of various invariants or molecular graph. For ease of discussion, these indices are classified according to their logical derivation from topological invariants rather than their temporal development. Degree based topological indices depends upon the degree of vertices. This paper computes degree based topological indices of Bismuth Tri-Iodide chains and sheets with the help of M-polynomial.

scholarly journals Total π Electron Energy of Linear Acenes Nanostructure

2016 ◽  
Vol 64 ◽  
pp. 110-115
Author(s):  
Ali Asghar Khakpoor
Keyword(s):  
Electronic Properties ◽  
Electron Energy ◽  
Small Groups ◽  
Topological Index ◽  
Organic Molecules ◽  
Topological Indices ◽  
Special Importance ◽  
Chemical Formula ◽  
Molecular Graphs ◽  
The Family

Moletronics is a branch of nanoelectronic that considers the use of small groups of molecules in nanoscale. A family of organic molecules that has been highly regarded in Moletronics and nanoscale are Acenes with the chemical formula C4n+2H2n+4. Since the identification and analysis of nanostructures, especially in large Acenes need high money and time, a model for predicting the physical and electronic properties is of special importance. Topological indices that were introduced during the studies on the molecular graphs in chemistry can describe and predict some chemical, physical, electronic of the molecules. This paper explains and proves some theorem and then examines topological index F (G) in the linear Acenes family. It is tried to provide an appropriate model to determine the amounts of total π electron energy in the family, and especially for the members where the number of loops are high.

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