scholarly journals On the zagreb polynomials of benzenoid systems

Open Physics ◽  
2018 ◽  
Vol 16 (1) ◽  
pp. 734-740 ◽  
Author(s):  
Young Chel Kwun ◽  
Manzoor Ahmad Zahid ◽  
Waqas Nazeer ◽  
Ashaq Ali ◽  
Maqbool Ahmad ◽  
...  
Keyword(s):  
Significant Role ◽  
Chemical Compound ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Algebraic Polynomials

AbstractTopological indices play significant role in determining properties of chemical compound. Algebraic polynomials help to compute topological indices of studied chemical compounds. Benzenoid systems are used mainly as an intermediate to make other chemicals. In this report we aim to compute Zagreb polynomials of zigzag, rhombic, triangular, hourglass and jagged-rectangle benzenoid systems.

scholarly journals M-Polynomials And Topological Indices Of Zigzag And Rhombic Benzenoid Systems

2018 ◽  
Vol 16 (1) ◽  
pp. 73-78 ◽  
Author(s):  
Ashaq Ali ◽  
Waqas Nazeer ◽  
Mobeen Munir ◽  
Shin Min Kang
Keyword(s):  
Closed Form ◽  
Significant Role ◽  
Chemical Compound ◽  
Molecular Graph ◽  
Topological Indices ◽  
Molecular Structures

AbstractM-polynomial of different molecular structures helps to calculate many topological indices. This polynomial is a new idea and its beauty is the wealth of information it contains about the closed forms of degree-based topological indices of molecular graph G of the structure. It is a well-known fact that topological indices play significant role in determining properties of the chemical compound [1, 2, 3, 4]. In this article, we computed the closed form of M-polynomial of zigzag and rhombic benzenoid systemsbecause of their extensive usages in industry. Moreover we give graphs of M-polynomials and their relations with the parameters of structures.

scholarly journals Irregularity Measures for Benzene Ring Embedded in P-Type Surface

2020 ◽  
Vol 2020 ◽  
pp. 1-13
Author(s):  
Yun Liu ◽  
Aysha Siddiqa ◽  
Yu-Ming Chu ◽  
Muhammad Azam ◽  
Muhammad Asim Raza Basra ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Benzene Ring ◽  
Chemical Compound ◽  
Topological Index ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Single Number ◽  
P Type

A topological index is an important tool in predicting physicochemical properties of a chemical compound. Topological indices help us to assign a single number to a chemical compound. Drugs and other chemical compounds are frequently demonstrated as different polygonal shapes, trees, graphs, etc. In this paper, we will compute irregularity indices for the benzene ring embedded in a P-type surface BRp and the simple bounded dual of the benzene ring embedded in a P-type surface SBRp.

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

2021 ◽  
Vol 44 (1) ◽  
pp. 129-140
Author(s):  
Agha Kashif ◽  
Sumaira Aftab ◽  
Muhammad Javaid ◽  
Hafiz Muhammad Awais
Keyword(s):  
High Surface ◽  
Physical Stability ◽  
High Surface Area ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
Metal Organic ◽  
Relationship Of ◽  
Different Gases

Abstract 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, conducting solids, super-capacitors and catalysis for the purification, and separation of different gases. The above-mentioned properties and physical stability of these MONs become a most discussed topic nowadays. In this paper, we calculate the M-polynomials and various TIs based on these polynomials for two different MONs. A comparison among the aforesaid topological indices is also included to represent the better one.

Comparative Study of Valency-Based Topological Indices for Tetrahedral Sheets of Clay Minerals

2021 ◽  
Vol 18 ◽  
Author(s):  
Hassan Raza ◽  
Muhammad Faisal Nadeem ◽  
Ali Ahmad ◽  
Muhammad Ahsan Asim ◽  
Muhammad Azeem
Keyword(s):  
Pure Sciences ◽  
Comparative Study ◽  
Clay Minerals ◽  
Chemical Compound ◽  
Topological Indices ◽  
Natural Phenomena ◽  
Chemical Graphs ◽  
Degree Of A Vertex ◽  
Long Time

: Intercapillary research in mathematics and other pure sciences areas has always helped humanity quantify natural phenomena. This article also contributes to which valency-based topological indices are implemented on tetrahedral sheets of clay minerals. These indices have been used for a long time and are considered the most powerful tools to quantify chemical graphs. The atoms in the chemical compound and the bonds between the atoms are depicted as the graph’s vertices and edges, respectively. The valency (or degree) of a vertex in a graph is the number of edges incident to that vertex. In this article, various degree-based indices and their modifications are determined to check each types’ significance.

Topological characterization of dendrimer, benzenoid, and nanocone

2018 ◽  
Vol 74 (1-2) ◽  
pp. 35-43
Author(s):  
Wei Gao ◽  
Muhammad Kamran Siddiqui ◽  
Najma Abdul Rehman ◽  
Mehwish Hussain Muhammad
Keyword(s):  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Zagreb Index ◽  
Topological Characterization ◽  
Complex Molecules ◽  
Chemical Structures ◽  
Physico Chemical ◽  
Quantitative Structure Activity Relationships

Abstract Dendrimers are large and complex molecules with very well defined chemical structures. More importantly, dendrimers are highly branched organic macromolecules with successive layers or generations of branch units surrounding a central core. Topological indices are numbers associated with molecular graphs for the purpose of allowing quantitative structure-activity relationships. These topological indices correlate certain physico-chemical properties such as the boiling point, stability, strain energy, and others, of chemical compounds. In this article, we determine hyper-Zagreb index, first multiple Zagreb index, second multiple Zagreb index, and Zagreb polynomials for hetrofunctional dendrimers, triangular benzenoids, and nanocones.

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 Computation of Zagreb and atom-bond connectivity indices of certain families of dendrimers by using automorphism group action

2017 ◽  
Vol 82 (2) ◽  
pp. 151-162
Author(s):  
Uzma Ahmad ◽  
Sarfraz Ahmad ◽  
Rabia Yousaf
Keyword(s):  
Automorphism Group ◽  
Carbon Atom ◽  
Physicochemical Properties ◽  
Group Action ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Zagreb Indices ◽  
Connectivity Indices ◽  
Atom Bond

In QSAR/QSPR studies, topological indices are utilized to predict the bioactivity of chemical compounds. In this paper, the closed forms of different Zagreb indices and atom?bond connectivity indices of regular dendrimers G[n] and H[n] in terms of a given parameter n are determined by using the automorphism group action. It was reported that these connectivity indices are correlated with some physicochemical properties and are used to measure the level of branching of the molecular carbon-atom skeleton.

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 M-Polynomial and Topological Indices of Benzene Ring Embedded in P-Type Surface Network

2019 ◽  
Vol 2019 ◽  
pp. 1-9 ◽  
Author(s):  
Hong Yang ◽  
A. Q. Baig ◽  
W. Khalid ◽  
Mohammad Reza Farahani ◽  
Xiujun Zhang
Keyword(s):  
Benzene Ring ◽  
Graphical Representation ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Surface Network ◽  
P Type

The representation of chemical compounds and chemical networks with the M-polynomials is a new idea, and it gives nice and good results of the topological indices. These results are used to correlate the chemical compounds and chemical networks with their chemical properties and bioactivities. In this article, particular attention will be put on the derivation of M-polynomial for the benzene ring embedded in the P-type surface network in 2D. Furthermore, the topological indices based on the degrees are also derived by using the general form of M-polynomial of the benzene ring embedded in the P-type surface network BRm,n. In the end, the graphical representation and comparison of the M-polynomial and the topological indices of the benzene ring embedded in the P-type surface network in 2D are described.

scholarly journals M-Polynomial and Degree Based Topological Indices of Some Nanostructures

Symmetry ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 831 ◽  
Author(s):  
Zahid Raza ◽  
Mark Essa K. Sukaiti
Keyword(s):  
Graphical Representation ◽  
Chemical Properties ◽  
Chemical Compounds ◽  
Detailed Comparison ◽  
Topological Indices ◽  
Chemical Structures

The association of M-polynomial to chemical compounds and chemical networks is a relatively new idea, and it gives good results about the topological indices. These results are then used to correlate the chemical compounds and chemical networks with their chemical properties and bioactivities. In this paper, an effort is made to compute the general form of the M-polynomials for two classes of dendrimer nanostars and four types of nanotubes. These nanotubes have very nice symmetries in their structural representations, which have been used to determine the corresponding M-polynomials. Furthermore, by using the general form of M-polynomial of these nanostructures, some degree-based topological indices have been computed. In the end, the graphical representation of the M-polynomials is shown, and a detailed comparison between the obtained topological indices for aforementioned chemical structures is discussed.

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