scholarly journals M-Polynomials and Degree-Based Topological Indices of Triangular, Hourglass, and Jagged-Rectangle Benzenoid Systems

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
Young Chel Kwun ◽  
Ashaq Ali ◽  
Waqas Nazeer ◽  
Maqbool Ahmad Chaudhary ◽  
Shin Min Kang
Keyword(s):  
Graph Theory ◽  
Biological Properties ◽  
Vital Role ◽  
Topological Indices ◽  
Molecular Topology ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Research Fields ◽  
Chemical Graph Theory ◽  
Active Research

Chemical graph theory is a branch of mathematical chemistry which has an important effect on the development of the chemical sciences. The study of topological indices is currently one of the most active research fields in chemical graph theory. Topological indices help to predict many chemical and biological properties of chemical structures under study. The aim of this report is to study the molecular topology of some benzenoid systems. M-polynomial has wealth of information about the degree-based topological indices. We compute M-polynomials for triangular, hourglass, and jagged-rectangle benzenoid systems, and from these M-polynomials, we recover nine degree-based topological indices. Our results play a vital role in pharmacy, drug design, and many other applied areas.

scholarly journals Multiplicative topological indices of honeycomb derived networks

Open Physics ◽  
2019 ◽  
Vol 17 (1) ◽  
pp. 16-30
Author(s):  
Jiang-Hua Tang ◽  
Mustafa Habib ◽  
Muhammad Younas ◽  
Muhammad Yousaf ◽  
Waqas Nazeer
Keyword(s):  
Graph Theory ◽  
Structural Properties ◽  
Chemical Properties ◽  
Vital Role ◽  
Topological Indices ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Physico Chemical

Abstract Topological indices are the numerical values associated with chemical structures that correlate physico-chemical properties with structural properties. There are various classes of topological indices such as degree based topological indices, distance based topological indices and counting related topological indices. Among these classes, degree based topological indices are of great importance and play a vital role in chemical graph theory, particularly in chemistry. In this report, we have computed the multiplicative degree based topological indices of honeycomb derived networks of dimensions I, 2, 3 and 4.

scholarly journals The Generalized Zagreb Index of Some Carbon Structures

2018 ◽  
Vol 26 (1) ◽  
pp. 91-104 ◽  
Author(s):  
Prosanta Sarkar ◽  
Nilanjan De ◽  
Anita Pal
Keyword(s):  
Graph Theory ◽  
Physicochemical Properties ◽  
Topological Indices ◽  
Zagreb Index ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Carbon Structures

Abstract In chemical graph theory, chemical structures are model edthrough a graph where atoms are considered as vertices and edges are bonds between them. In chemical sciences, topological indices are used for understanding the physicochemical properties of molecules. In this work, we study the generalized Zagreb index for three types of carbon allotrope’s theoretically.

scholarly journals On ve-degree- and ev-degree-based topological properties of crystallographic structure of cuprite Cu2O

2021 ◽  
Vol 19 (1) ◽  
pp. 576-585
Author(s):  
Shu-Bo Chen ◽  
Abdul Rauf ◽  
Muhammad Ishtiaq ◽  
Muhammad Naeem ◽  
Adnan Aslam
Keyword(s):  
Graph Theory ◽  
Copper Oxide ◽  
Topological Indices ◽  
Topological Descriptors ◽  
Crystallographic Structure ◽  
Chemical Substances ◽  
Chemical Graph ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Enormous Number

Abstract In the study of chemical graph theory, an enormous number of research analyses have confirmed that the characteristics of chemicals have a nearby connection with their atomic structure. Topological indices were the critical tools for the analysis of these chemical substances to consider the essential topology of chemical structures. Topological descriptors are the significant numerical quantities or invariant in the fields of chemical graph theory. In this study, we have studied the crystal structure of copper oxide ( Cu 2 O {{\rm{Cu}}}_{2}{\rm{O}} ) chemical graph, and further, we have calculated the ev-degree- and ve-degree-based topological indices of copper oxide chemical graph. This kind of study may be useful for understanding the atomic mechanisms of corrosion and stress–corrosion cracking of copper.

scholarly journals Topological Indices of Pent-Heptagonal Nanosheets via M-Polynomials

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Hafiza Bushra Mumtaz ◽  
Muhammad Javaid ◽  
Hafiz Muhammad Awais ◽  
Ebenezer Bonyah
Keyword(s):  
Physical Chemistry ◽  
Graph Theory ◽  
Biological Properties ◽  
Topological Indices ◽  
Chemical Structures ◽  
Chemical Graph Theory ◽  
Engineering And Technology ◽  
Different Types ◽  
Mathematical Sciences ◽  
And Mathematics

The combination of mathematical sciences, physical chemistry, and information sciences leads to a modern field known as cheminformatics. It shows a mathematical relationship between a property and structural attributes of different types of chemicals called quantitative-structures’ activity and qualitative-structures’ property relationships that are utilized to forecast the chemical sciences and biological properties, in the field of engineering and technology. Graph theory has originated a significant usage in the field of physical chemistry and mathematics that is famous as chemical graph theory. The computing of topological indices (TIs) is a new topic of chemical graphs that associates many physiochemical characteristics of the fundamental organic compounds. In this paper, we used the M-polynomial-based TIs such as 1st Zagreb, 2nd Zagreb, modified 2nd Zagreb, symmetric division deg, general Randi c ´ , inverse sum, harmonic, and augmented indices to study the chemical structures of pent-heptagonal nanosheets of V C 5 C 7 and H C 5 C 7 . An estimation among the computed TIs with the help of numerical results is also presented.

scholarly journals M-polynomial and topological indices of zigzag edge coronoid fused by starphene

2020 ◽  
Vol 18 (1) ◽  
pp. 1362-1369
Author(s):  
Farkhanda Afzal ◽  
Sabir Hussain ◽  
Deeba Afzal ◽  
Saira Hameed
Keyword(s):  
Graph Theory ◽  
Chemical Properties ◽  
Topological Indices ◽  
Zigzag Edge ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Chemical Graphs

AbstractChemical graph theory is a subfield of graph theory that studies the topological indices for chemical graphs that have a good correlation with chemical properties of a chemical molecule. In this study, we have computed M-polynomial of zigzag edge coronoid fused by starphene. We also investigate various topological indices related to this graph by using their M-polynomial.

scholarly journals Molecular Properties of Carbon Crystal Cubic Structures

2020 ◽  
Vol 18 (1) ◽  
pp. 339-346 ◽  
Author(s):  
Hong Yang ◽  
Muhammad Kamran Siddiqui ◽  
Muhammad Naeem ◽  
Najma Abdul Rehman
Keyword(s):  
Graph Theory ◽  
Line Segment ◽  
Topological Indices ◽  
Molecular Properties ◽  
Chemical Graph ◽  
Atomic Properties ◽  
Chemical Graph Theory ◽  
Chemical Graphs ◽  
Graphical Structure ◽  
Carbon Crystal

AbstractGraph theory assumes an imperative part in displaying and planning any synthetic structure or substance organizer. Chemical graph theory facilitates in conception of the chemical graphs for their atomic properties. The graphical structure of a chemical involves atoms termed as vertices and the line segment between two different vertices are called edges. In this manuscript, our concentration is on the chemical graph of carbon graphite and cubic carbon. Additionally, we also define a procedure and calculate the degree based topological indices namely Zagreb type indices, Balaban, Forgotten and Augmented indices.

scholarly journals On Some Ve-Degree and Harmonic Molecular Topological Properties of Carborundum

2020 ◽  
Vol 8 (1) ◽  
pp. 65
Author(s):  
Murat Cancan ◽  
Kerem Yamaç ◽  
Ziyattin Taş ◽  
Mehmet Şerif Aldemir
Keyword(s):  
Silicon Carbide ◽  
Graph Theory ◽  
Topological Indices ◽  
Topological Properties ◽  
Degree Sum ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Degree Harmonic ◽  
Atom Bond

Carborundum, also known as silicon carbide which containing carbon and silicon, is a semiconductor. Molecular topological properties of physical substances are important tools to investigate the underlying topology of these substances. Ev-degree and ve-degree based on the molecular topological indices have been defined as parallel to their corresponding classical degree based topological indices in chemical graph theory. Classical degree based topological properties of carborundum have been investigated recently. As a continuation of these studies, in this study, we compute novel ve-degree harmonic, ve-degree sum-connectivity, ve-degree geometric-arithmetic, and ve-degree atom-bond connectivity, the first and the fifth harmonic molecular topological indices of two carborundum structures. 

scholarly journals Computation of Nirmala Indices of Some Chemical Networks

2021 ◽  
Vol 33 (4) ◽  
pp. 30-41
Author(s):  
V.R. KULLI ◽  
◽  
B. CHALUVARAJU ◽  
T.V. ASHA ◽  
◽  
...  
Keyword(s):  
Graph Theory ◽  
Comparative Analysis ◽  
Chemical Properties ◽  
Topological Indices ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Chemical Graphs ◽  
Chain Silicate

Chemical graph theory is a branch of graph theory whose focus of interest is to finding topological indices of chemical graphs which correlate well with chemical properties of the chemical molecules. In this paper, we compute the Nirmala index, first and second inverse Nirmala indices for some chemical networks like silicate networks, chain silicate networks, hexagonal networks, oxide networks and honeycomb networks along with their comparative analysis.

scholarly journals On Molecular Topological Properties of TiO2 Nanotubes

2016 ◽  
Vol 2016 ◽  
pp. 1-5 ◽  
Author(s):  
Nilanjan De
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Strong Correlation ◽  
Tio2 Nanotubes ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Topological Properties ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Titania Nanotube

Titania nanotube is a well-known semiconductor and has numerous technological applications. In chemical graph theory, topological indices provide an important tool to quantify the molecular structure and it is found that there is a strong correlation between the properties of chemical compounds and their molecular structure. Among different topological indices, degree-based topological indices are most studied and have some important applications. In this study, several old and new degree-based topological indices have been investigated for titania TiO2 nanotubes.

scholarly journals Topological Indices of Carbon Graphite and Crystal Cubic Carbon Structures via M Polynomials

2018 ◽  
Author(s):  
Wei Gao ◽  
Waqas Nazeer ◽  
Amna Yousaf ◽  
Shin Min Kang
Keyword(s):  
Graph Theory ◽  
Chemical Structure ◽  
Molecular Graph ◽  
Topological Indices ◽  
Molecular Structures ◽  
Chemical Graph ◽  
Boiling Points ◽  
Chemical Graph Theory ◽  
Carbon Structures ◽  
Carbon Crystal

Graph theory plays a crucial role in modeling and designing of chemical structure or chemical network. Chemical Graph theory helps to understand the molecular structure of molecular graph. The molecular graph consists of atoms as vertices and bonds as edges. Topological indices capture symmetry of molecular structures and give it a mathematical language to predict properties such as boiling points, viscosity, the radius of gyrations etc. In this article, we study the chemical graph of carbon Crystal structure of graphite and cubic carbon and compute several degree-based topological indices. Firstly we compute M-Polynomials of these structures and then from these M-polynomials we recover nine degree-based topological indices.

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