scholarly journals Topological Study of Zeolite Socony Mobil-5 via Degree-Based Topological Indices

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Nouman Saeed ◽  
Kai Long ◽  
Tanweer Ul Islam ◽  
Zeeshan Saleem Mufti ◽  
Ayesha Abbas
Keyword(s):  
Graph Theory ◽  
Melting Point ◽  
Topological Index ◽  
Hydrophobic Surface ◽  
Topological Indices ◽  
Discrete Mathematics ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Point Density ◽  
Abc Index

Graph theory is a subdivision of discrete mathematics. In graph theory, a graph is made up of vertices connected through edges. Topological indices are numerical parameters or descriptors of graph. Topological index tells the symmetry of compound and helps us to compare those mathematical values, with boiling point, melting point, density, viscosity, hydrophobic surface area, polarity, etc., of that compound. In the present research paper, degree-based topological indices of Zeolite Socony Mobil-5 are calculated. Names of those topological indices are Randić index, first Zagreb index, general sum connectivity index, hyper-Zagreb index, geometric index, ABC index, etc.

scholarly journals Topological Indices of Vitamin D3

2018 ◽  
Vol 7 (4) ◽  
pp. 6276
Author(s):  
Rajesh Kanna ◽  
Roopa S ◽  
PARASHIVAMURTHY H L
Keyword(s):  
Vitamin D3 ◽  
Topological Index ◽  
Topological Indices ◽  
Connectivity Index ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Second Zagreb Index ◽  
Augmented Zagreb Index ◽  
Abc Index ◽  
Ga Index

Graph theory has provided chemists with a variety of useful tools, such as topological indices. A topological index Top(G) of a graph G is a number with the property that for every graph H isomorphic to G, Top(H) = Top(G). In this paper, we compute ABC index, ABC4 index, Randi´c connectivity index, Sum connectivity index, GA index , GA5 index, First Zagreb index, Second Zagreb index, First Multiple Zagreb index, Second Multiple Zagreb index, Augmented Zagreb index, Harmonic index and Hyper Zagreb index, First Zagreb polynomial, Second Zagreb polynomial, Third Zagreb polynomial, Forgotten polynomials, Forgotten topological index and Symmetric division index of vitamin D3.

Degree-based topological indices of double graphs and strong double graphs

2017 ◽  
Vol 09 (05) ◽  
pp. 1750066 ◽  
Author(s):  
Muhammad Imran ◽  
Shehnaz Akhter
Keyword(s):  
Graph Theory ◽  
Physicochemical Properties ◽  
Boiling Point ◽  
Strain Energy ◽  
Chemical Compounds ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Original Graph ◽  
Zagreb Index ◽  
Zagreb Indices

The topological indices are useful tools to the theoretical chemists that are provided by the graph theory. They correlate certain physicochemical properties such as boiling point, strain energy, stability, etc. of chemical compounds. For a graph [Formula: see text], the double graph [Formula: see text] is a graph obtained by taking two copies of graph [Formula: see text] and joining each vertex in one copy with the neighbors of corresponding vertex in another copy and strong double graph SD[Formula: see text] of the graph [Formula: see text] is the graph obtained by taking two copies of the graph [Formula: see text] and joining each vertex [Formula: see text] in one copy with the closed neighborhood of the corresponding vertex in another copy. In this paper, we compute the general sum-connectivity index, general Randi[Formula: see text] index, geometric–arithmetic index, general first Zagreb index, first and second multiplicative Zagreb indices for double graphs and strong double graphs and derive the exact expressions for these degree-base topological indices for double graphs and strong double graphs in terms of corresponding index of original graph [Formula: see text].

scholarly journals Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure

2022 ◽  
Vol 2022 ◽  
pp. 1-15
Author(s):  
Zeeshan Saleem Mufti ◽  
Rukhshanda Anjum ◽  
Ayesha Abbas ◽  
Shahbaz Ali ◽  
Muhammad Afzal ◽  
...  
Keyword(s):  
Melting Point ◽  
Physicochemical Properties ◽  
Organic Compounds ◽  
Topological Index ◽  
Unsolved Problem ◽  
Molecular Descriptors ◽  
Topological Indices ◽  
Physical Chemical ◽  
Point Density ◽  
Biological Attributes

Topological indices are such numbers or set of numbers that describe topology of structures. Nearly 400 topological indices are calculated so far. The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. In this study, some degree-based molecular descriptors of hydrocarbon structure are calculated.

scholarly journals Topological Indices of Some New Graph Operations and Their Possible Applications

2021 ◽  
pp. 16-30
Author(s):  
Abdu Qaid Saif Alameri ◽  
Mohammed Saad Yahya Al-Sharafi
Keyword(s):  
Graph Theory ◽  
Chemical Compounds ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Structural Invariant ◽  
Graph Operations ◽  
Chemical Graph Theory ◽  
Cyclic Alkanes ◽  
The First Zagreb Index

A chemical graph theory is a fascinating branch of graph theory which has many applications related to chemistry. A topological index is a real number related to a graph, as its considered a structural invariant. It’s found that there is a strong correlation between the properties of chemical compounds and their topological indices. In this paper, we introduce some new graph operations for the first Zagreb index, second Zagreb index and forgotten index "F-index". Furthermore, it was found some possible applications on some new graph operations such as roperties of molecular graphs that resulted by alkanes or cyclic alkanes.

scholarly journals First and Second Zagreb Polynomials of VC5C7[p,q] and HC5C7[p,q]Nanotubes

2014 ◽  
Vol 31 ◽  
pp. 56-62 ◽  
Author(s):  
Mohammad Reza Farahani
Keyword(s):  
Graph Theory ◽  
Connected Graph ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Zagreb Indices ◽  
Second Zagreb Index ◽  
Connectivity Indices ◽  
Anti Inflammatory ◽  
Simple Connected Graph

Let G = (V,E) be a simple connected graph. The sets of vertices and edges of G are denoted by V = V(G) and E = E(G), respectively. There exist many topological indices and connectivity indices in graph theory. The First and Second Zagreb indices were first introduced by Gutman and Trinajstić In1972. It is reported that these indices are useful in the study of anti-inflammatory activities of certain chemical instances, and in elsewhere. In this paper, we focus on the structure of ”G = VC5C7[p,q]”and ”H = HC5C7[p,q]” nanotubes and counting first Zagreb index Zg1(G) = ∑veVdv2 and Second Zagreb index Zg2(G) =∑e=uveE(G)(du·dv) of G and H, as well as First Zagreb polynomial Zg1(G,x ) =∑e=uveE(G)xdu+dv and Second Zagreb Polynomial Zg2(G,x) = ∑e=uveE(G)xdu·dv

scholarly journals The Calculations of Topological Indices on Certain Networks

2021 ◽  
Vol 2021 ◽  
pp. 1-12
Author(s):  
Jia-Bao Liu ◽  
Ting Zhang ◽  
Sakander Hayat
Keyword(s):  
Topological Index ◽  
Molecular Graph ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Chemical Graph ◽  
The Core ◽  
Chemical Graph Theory ◽  
Definition Of ◽  
Internal Relationship

It is one of the core problems in the study of chemical graph theory to study the topological index of molecular graph and the internal relationship between its structural properties and some invariants. In recent years, topological index has been gradually applied to the models of QSAR and QSPR . In this work, using the definition of the ABC index, AZI index, GA index, the multiplicative version of ordinary first Zagreb index, the second multiplicative Zagreb index, and Zagreb index, we calculate the degree-based topological indices of some networks. Then, the above indices’ formulas are obtained.

scholarly journals Vertex-Based Topological Indices of Double and Strong Double Graph of Dutch Windmill Graph

2021 ◽  
Vol 2021 ◽  
pp. 1-12
Author(s):  
Muhammad Asad Ali ◽  
Muhammad Shoaib Sardar ◽  
Imran Siddique ◽  
Dalal Alrowaili
Keyword(s):  
Graph Theory ◽  
Chemical Properties ◽  
Topological Indices ◽  
Connectivity Index ◽  
Vaporization Enthalpy ◽  
Zagreb Index ◽  
Graph Operations ◽  
Big Graphs ◽  
Physical And Chemical ◽  
Atom Bond

A measurement of the molecular topology of graphs is known as a topological index, and several physical and chemical properties such as heat formation, boiling point, vaporization, enthalpy, and entropy are used to characterize them. Graph theory is useful in evaluating the relationship between various topological indices of some graphs derived by applying certain graph operations. Graph operations play an important role in many applications of graph theory because many big graphs can be obtained from small graphs. Here, we discuss two graph operations, i.e., double graph and strong double graph. In this article, we will compute the topological indices such as geometric arithmetic index GA , atom bond connectivity index ABC , forgotten index F , inverse sum indeg index ISI , general inverse sum indeg index ISI α , β , first multiplicative-Zagreb index PM 1   and second multiplicative-Zagreb index PM 2 , fifth geometric arithmetic index GA 5 , fourth atom bond connectivity index ABC 4 of double graph, and strong double graph of Dutch Windmill graph D 3 p .

scholarly journals The QSPR Study of Butane derivatives: (A Mathematical Approach)

2018 ◽  
Vol 34 (4) ◽  
pp. 1842-1846
Author(s):  
Anjusha Asok ◽  
Joseph Varghese Kureethara
Keyword(s):  
Close Correlation ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Qspr Model ◽  
Zagreb Index ◽  
Hydrogen Bond Acceptor ◽  
Physiochemical Properties ◽  
Qspr Study ◽  
Structural Insight ◽  
Insight Into

The QSPR analysis provides a significant structural insight into the physiochemical properties of Butane derivatives. We study some physiochemical properties of fourteen Butane derivatives and develop a QSPR model using four topological indices and Butane derivatives. Here we analyze how closely the topological indices are related to the physiochemical properties of Butane derivatives. For this we compute analytically the topological indices of Butane derivatives and plot the graphs between each of these topological indices to the properties of Butane derivatives using Origin. This QSPR model exhibits a close correlation between Heavy atomic count, Complexity, Hydrogen bond acceptor count, and Surface tension of Butane derivatives with the Redefined first Zagreb index, the Redefined third Zagreb index, the Sum connectivity index and the Reformulated first Zagreb index, respectively.

scholarly journals Topological properties of Graphene using some novel neighborhood degree-based topological indices

2019 ◽  
Vol 11 (01) ◽  
pp. 1950006 ◽  
Author(s):  
Sourav Mondal ◽  
Nilanjan De ◽  
Anita Pal
Keyword(s):  
Real Number ◽  
Chemical Structure ◽  
Topological Index ◽  
Line Graph ◽  
Topological Indices ◽  
Index Formula ◽  
Topological Properties ◽  
Zagreb Index ◽  
Physiochemical Properties ◽  
Second Zagreb Index

Topological indices are numeric quantities that transform chemical structure to real number. Topological indices are used in QSAR/QSPR studies to correlate the bioactivity and physiochemical properties of molecule. In this paper, some newly designed neighborhood degree-based topological indices named as neighborhood Zagreb index ([Formula: see text]), neighborhood version of Forgotten topological index ([Formula: see text]), modified neighborhood version of Forgotten topological index ([Formula: see text]), neighborhood version of second Zagreb index ([Formula: see text]) and neighborhood version of hyper Zagreb index ([Formula: see text]) are obtained for Graphene and line graph of Graphene using subdivision idea. In addition, these indices are compared graphically with respect to their response for Graphene and line graph of subdivision of Graphene.

scholarly journals On Some New Neighborhood Degree-Based Indices for Some Oxide and Silicate Networks

J ◽  
2019 ◽  
Vol 2 (3) ◽  
pp. 384-409
Author(s):  
Sourav Mondal ◽  
Nilanjan De ◽  
Anita Pal
Keyword(s):  
Molecular Structure ◽  
Network Theory ◽  
Topological Index ◽  
Applied Mathematics ◽  
Reaction Network ◽  
Topological Indices ◽  
Zagreb Index ◽  
Second Zagreb Index ◽  
Real World Problems ◽  
Chemical Reaction Network Theory

Topological indices are numeric quantities that describes the topology of molecular structure in mathematical chemistry. An important area of applied mathematics is the chemical reaction network theory. Real-world problems can be modeled using this theory. Due to its worldwide applications, chemical networks have attracted researchers since their foundation. In this report, some silicate and oxide networks are studied, and exact expressions of some newly-developed neighborhood degree-based topological indices named as the neighborhood Zagreb index ( M N ), the neighborhood version of the forgotten topological index ( F N ), the modified neighborhood version of the forgotten topological index ( F N ∗ ), the neighborhood version of the second Zagreb index ( M 2 ∗ ), and neighborhood version of the hyper Zagreb index ( H M N ) are obtained for the aforementioned networks. In addition, a comparison among all the indices is shown graphically.

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