Topological Indices Based on Vertex, Edge, Ring, and Distance:  Application to Various Physicochemical Properties of Diverse Hydrocarbons

2003 ◽  
Vol 43 (2) ◽  
pp. 501-512 ◽  
Author(s):  
Hua Yuan ◽  
Chenzhong Cao
Keyword(s):  
Physicochemical Properties ◽  
Topological Indices ◽  
Edge Ring

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.

scholarly journals On the Wiener index and variants of the Szeged index of single-walled titania nanotubes TiO2(m,n)

2017 ◽  
Vol 95 (1) ◽  
pp. 68-86 ◽  
Author(s):  
Muhammad Imran ◽  
Sabeel-e Hafi
Keyword(s):  
Physicochemical Properties ◽  
Strain Energy ◽  
Chemical Compounds ◽  
Wiener Index ◽  
Exact Expression ◽  
Topological Indices ◽  
Titania Nanotubes ◽  
Graph Invariant ◽  
Szeged Index ◽  
Cut Method

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. There are certain types of topological indices such as degree-based topological indices, distance-based topological indices, and counting-related topological indices. These topological indices correlate certain physicochemical properties such as boiling point, stability, and strain energy of chemical compounds. In this paper, we compute an exact expression of Wiener index, vertex-Szeged index, edge-Szeged index, and total-Szeged index of single-walled titania nanotubes TiO2(m, n) by using the cut method for all values of m and n.

On degree-based topological descriptors of strong product graphs

2016 ◽  
Vol 94 (6) ◽  
pp. 559-565 ◽  
Author(s):  
Shehnaz Akhter ◽  
Muhammad Imran
Keyword(s):  
Physicochemical Properties ◽  
Strain Energy ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Topological Descriptors ◽  
Zagreb Indices ◽  
Strong Product ◽  
Product Graphs ◽  
Product Of Graphs ◽  
Atom Bond

Topological descriptors are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as Randić, atom–bond connectivity, and geometric–arithmetic are used to predict the bioactivity of different chemical compounds. There are certain types of topological descriptors such as degree-based topological indices, distance-based topological indices, counting-related topological indices, etc. Among degree-based topological indices, the so-called atom–bond connectivity and geometric–arithmetic are of vital importance. These topological indices correlate certain physicochemical properties such as boiling point, stability, strain energy, etc., of chemical compounds. In this paper, analytical closed formulas for Zagreb indices, multiplicative Zagreb indices, harmonic index, and sum-connectivity index of the strong product of graphs are determined.

On topological indices of poly oxide, poly silicate, DOX, and DSL networks

2015 ◽  
Vol 93 (7) ◽  
pp. 730-739 ◽  
Author(s):  
Abdul Qudair Baig ◽  
Muhammad Imran ◽  
Haidar Ali
Keyword(s):  
Molecular Structure ◽  
Graph Theory ◽  
Physicochemical Properties ◽  
Interconnection Networks ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Silicate Network ◽  
Graph Invariant ◽  
Qspr Study ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study different interconnection networks and derive analytical closed results of the general Randić index (Rα(G)) for α = 1, [Formula: see text], –1, [Formula: see text] only, for dominating oxide network (DOX), dominating silicate network (DSL), and regular triangulene oxide network (RTOX). All of the studied interconnection networks in this paper are motivated by the molecular structure of a chemical compound, SiO4. We also compute the general first Zagreb, ABC, GA, ABC4, and GA5 indices and give closed formulae of these indices for these interconnection networks.

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 Computations of the M-Polynomials and Degree-Based Topological Indices for Dendrimers and Polyomino Chains

2018 ◽  
Vol 2018 ◽  
pp. 1-11
Author(s):  
Young Chel Kwun ◽  
Adeel Farooq ◽  
Waqas Nazeer ◽  
Zohaib Zahid ◽  
Saba Noreen ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Boiling Point ◽  
Strain Energy ◽  
Chemical Compounds ◽  
Pamam Dendrimers ◽  
Topological Indices

Topological indices correlate certain physicochemical properties like boiling point, stability, and strain energy of chemical compounds. In this report, we compute M-polynomials for PAMAM dendrimers and polyomino chains. Moreover, by applying calculus, we compute nine important topological indices of under-study dendrimers and chains.

scholarly journals On molecular topological properties of dendrimers

2016 ◽  
Vol 94 (2) ◽  
pp. 120-125 ◽  
Author(s):  
Syed Ahtsham Ul Haq Bokhary ◽  
Muhammad Imran ◽  
Sadia Manzoor
Keyword(s):  
Graph Theory ◽  
Physicochemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Topological Properties ◽  
Graph Invariant ◽  
Qspr Study ◽  
Atom Bond

Topological indices are numerical parameters of a graph that characterize its topology and are usually graph invariant. In a QSAR/QSPR study, physicochemical properties and topological indices such as the Randić, atom–bond connectivity (ABC), and geometric–arithmetic (GA) indices are used to predict the bioactivity of different chemical compounds. Graph theory has found a considerable use in this area of research. In this paper, we study the degree-based molecular topological indices such as ABC4 and GA5 for certain families of dendrimers. We derive the analytical closed formulae for these classes of dendrimers.

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