scholarly journals Computing the Reverse Eccentric Connectivity Index for Certain Family of Nanocone and Fullerene Structures

2016 ◽  
Vol 2016 ◽  
pp. 1-6 ◽  
Author(s):  
Wei Gao ◽  
Mohammad Reza Farahani
Keyword(s):  
Theoretical Basis ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Connectivity Index ◽  
Material Structure ◽  
Graph Analysis ◽  
Eccentric Connectivity Index ◽  
Topological Structures ◽  
Theoretical Evidence ◽  
Physical Features

A large number of previous works reveal that there exist strong connections between the chemical characteristics of chemical compounds and drugs (e.g., melting point and boiling point) and their topological structures. Chemical indices introduced on these molecular topological structures can help chemists and material and medical scientists to grasp its chemical reactivity, biological activity, and physical features better. Hence, the study of the topological indices on the material structure can make up the defect of experiments and provide the theoretical evidence in material engineering. In this paper, we determine the reverse eccentric connectivity index of one family of pentagonal carbon nanoconesPCN5[n]and three infinite families of fullerenesC12n+2,  C12n+4, andC18n+10based on graph analysis and computation derivation, and these results can offer the theoretical basis for material properties.

scholarly journals Topological Indices Study of Molecular Structure in Anticancer Drugs

2016 ◽  
Vol 2016 ◽  
pp. 1-8 ◽  
Author(s):  
Wei Gao ◽  
Weifan Wang ◽  
Mohammad Reza Farahani
Keyword(s):  
Anticancer Drugs ◽  
Theoretical Basis ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Molecular Structures ◽  
Smart Polymer ◽  
The Family ◽  
Physical Features ◽  
Chemical Materials

Numerous studies indicate that there is strong inherent relationship between the chemical characteristics of chemical compounds and drugs (e.g., boiling point and melting point) and their molecular structures. Topological indices defined on these chemical molecular structures can help researchers better understand the physical features, chemical reactivity, and biological activity. Thus, the study of the topological indices on chemical structure of chemical materials and drugs can make up for lack of chemical experiments and can provide a theoretical basis for the manufacturing of drugs and chemical materials. In this paper, we focus on the family of smart polymer which is widely used in anticancer drugs manufacturing. Several topological indices are determined in view of edge dividing methods, and these results remedy the lack of chemical and medicine experiments thus providing the theoretical basis for pharmaceutical engineering.

scholarly journals M-Polynomials and Topological Indices of Dominating David Derived Networks

2018 ◽  
Vol 16 (1) ◽  
pp. 201-213 ◽  
Author(s):  
Shin Min Kang ◽  
Waqas Nazeer ◽  
Wei Gao ◽  
Deeba Afzal ◽  
Syeda Nausheen Gillani
Keyword(s):  
Biological Activity ◽  
Chemical Reactivity ◽  
Chemical Compounds ◽  
Strong Relationship ◽  
Topological Indices ◽  
Molecular Structures ◽  
Chemical Characteristics ◽  
Topological Properties ◽  
Zagreb Indices ◽  
Physical Features

AbstractThere is a strong relationship between the chemical characteristics of chemical compounds and their molecular structures. Topological indices are numerical values associated with the chemical molecular graphs that help to understand the physical features, chemical reactivity, and biological activity of chemical compound. Thus, the study of the topological indices is important. M-polynomial helps to recover many degree-based topological indices for example Zagreb indices, Randic index, symmetric division idex, inverse sum index etc. In this article we compute M-polynomials of dominating David derived networks of the first type, second type and third type of dimension n and find some topological properties by using these M-polynomials. The results are plotted using Maple to see the dependence of topological indices on the involved parameters.

scholarly journals Computing the Ediz eccentric connectivity index of discrete dynamic structures

Open Physics ◽  
2017 ◽  
Vol 15 (1) ◽  
pp. 354-359 ◽  
Author(s):  
Hualong Wu ◽  
Muhammad Kamran Siddiqui ◽  
Bo Zhao ◽  
Jianhou Gan ◽  
Wei Gao
Keyword(s):  
Chemical Properties ◽  
Chemical Compounds ◽  
Molecular Structures ◽  
Connectivity Index ◽  
Eccentric Connectivity Index ◽  
Physico Chemical ◽  
Dynamic Structures ◽  
Physical And Chemical ◽  
Mathematical Derivation ◽  
And Chemical Properties

AbstractFrom the earlier studies in physical and chemical sciences, it is found that the physico-chemical characteristics of chemical compounds are internally connected with their molecular structures. 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. In our article, we study the physico-chemical properties of certain molecular structures via computing the Ediz eccentric connectivity index from mathematical standpoint. The results we yielded mainly apply to the techniques of distance and degree computation of mathematical derivation, and the conclusions have guiding significance in physical engineering.

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.

TOPOLOGICAL INDICES – WHY AND HOW

2021 ◽  
Author(s):  
Ivan Gutman ◽  
Keyword(s):  
Single Molecule ◽  
Chemical Structure ◽  
Chemical Reactivity ◽  
Chemical Species ◽  
Chemical Compounds ◽  
Simple Calculation ◽  
Topological Indices ◽  
High Level ◽  
Complex Phenomena ◽  
Real World Problems

By means of presently available high-level computational methods, based on quantum theory, it is possible to determine (predict) the main structural, electronic, energetic, geometric, and thermodynamic properties of a particular chemical species (usually a molecule), as well as the ways in which it changes in chemical reactions. When one needs to estimate such properties of thousands or millions of chemical species, such high-level calculations are no more feasible. Then simpler, but less accurate, approaches are necessary. One such approach utilized so-called “topological indices”. According to IUPAC ‘s definition [Pure Appl. Chem. 69 (1997) 1137]: A topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In the first part of the lecture, we show that „numerical values“are associated with many other complex phenomena, encountered in various areas of human activity, implying that „topological indices“ are used far beyond chemistry. Next, we discuss the number of possible chemical compounds. Simple calculation shows that the number of possible compounds zillion times exceeds the number of those that have been experimentally characterized. Even worse, in the entire Universe, there is not enough matter to make at least a single molecule of each possible compound. In the second part of the lecture, a few most popular topological indices will be presented, as well as the way in which these can be (and are being) applied in treating real-world problems.

scholarly journals Physical features of reducing air pollution for the operating conditions of the drying drum of brick factories

2019 ◽  
Vol 135 ◽  
pp. 01034
Author(s):  
Vadim Bespalov ◽  
Gennadiy Turk ◽  
Oksana Gurova
Keyword(s):  
Air Pollution ◽  
Theoretical Basis ◽  
Block Diagram ◽  
Operating Conditions ◽  
Engineering Systems ◽  
Effective Implementation ◽  
Energy Concept ◽  
Physical Features ◽  
Relationship Of ◽  
The Relationship

The article is devoted to the study of the process of reducing air pollution in relation to the operating conditions of the drying drum of brick factories. The objectives of the work were to study and identify the physical characteristics of the process of reducing air pollution for the operating conditions of the drying drum of brick factories, for its subsequent effective implementation with the help of engineering systems. A block diagram is suggested of the physical model of the process of reducing air pollution for the considered production and technological conditions, revealing the relationship of a set of consistently and purposefully implemented stages of the cycle of dusting, using physical and energy concept as the theoretical basis. As a result of the study of the process of reducing air pollution, in relation to the operating conditions of the drying drum of brick factories operation, based on the analysis of possible solutions of the problem of dusting, physical features of the process of reducing air pollution for these production and technological conditions were identified for its subsequent effective implementation by means of engineering systems.

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