scholarly journals Predicting Some Physicochemical Properties of Octane Isomers: A Topological Approach Using <i>ev</i>-Degree and <i>ve</i>-Degree Zagreb Indices

2017 ◽  
Vol 2 (5) ◽  
pp. 87 ◽  
Author(s):  
Süleyman Ediz
Keyword(s):  
Physicochemical Properties ◽  
Topological Approach ◽  
Zagreb Indices ◽  
Octane Isomers

scholarly journals Predicting Some Physicochemical Properties of Octane Isomers: A Topological Approach Using ev-Degree and ve-Degree Zagreb Indices

2017 ◽  
Author(s):  
Süleyman Ediz
Keyword(s):  
Physicochemical Properties ◽  
Topological Indices ◽  
Theoretical Chemistry ◽  
Graph Invariants ◽  
Zagreb Index ◽  
Topological Approach ◽  
Zagreb Indices ◽  
Mathematical Properties ◽  
Octane Isomers ◽  
Mathematical Literature

Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randić and the Zagreb indices have been used more considerably than any other topological indices in chemical and mathematical literature. Most of the topological indices as in the Randić and the Zagreb indices are based on the degrees of the vertices of a connected graph. Recently novel two degree concepts have been defined in graph theory; ev-degrees and ve-degrees. In this study we define ev-degree Zagreb index, ve-degree Zagreb indices and ve-degree Randić index by using these new graph invariants as parallel to their corresponding classical degree versions. We compare these new group ev-degree and ve-degree indices with the other well-known and most used topological indices in literature such as; Wiener, Zagreb and Randić indices by modelling some physicochemical properties of octane isomers. We show that the ev-degree Zagreb index, the ve-degree Zagreb and the ve-degree Randić indices give better correlation than Wiener, Zagreb and Randić indices to predict the some specific physicochemical properties of octanes. We investigate the relations between the second Zagreb index and ev-degree and ve-degree Zagreb indices and some mathematical properties of ev-degree and ve-degree Zagreb indices.

scholarly journals Zagreb Connection Indices of Two Dendrimer Nanostars

2019 ◽  
Vol 27 (1) ◽  
pp. 1-14 ◽  
Author(s):  
Nisar Fatima ◽  
Akhlaq Ahmad Bhatti ◽  
Akbar Ali ◽  
Wei Gao
Keyword(s):  
Molecular Structure ◽  
Physicochemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Zagreb Index ◽  
Zagreb Indices ◽  
Mathematical Chemistry ◽  
Octane Isomers ◽  
The First Zagreb Index

Abstract It is well known fact that several physicochemical properties of chemical compounds are closely related to their molecular structure. Mathematical chemistry provides a method to predict the aforementioned properties of compounds using topological indices. The Zagreb indices are among the most studied topological indices. Recently, three modified versions of the Zagreb indices were proposed independently in [Ali, A.; Trinajstić, N. A novel/old modification of the first Zagreb index, arXiv:1705.10430 [math.CO] 2017; Mol. Inform. 2018, 37, 1800008] and [Naji, A. M.; Soner, N. D.; Gutman, I. On leap Zagreb indices of graphs, Commun. Comb. Optim. 2017, 2, 99–117], which were named as the Zagreb connection indices and the leap Zagreb indices, respectively. In this paper, we check the chemical applicability of the newly considered Zagreb connection indices on the set of octane isomers and establish general expressions for calculating these indices of two well-known dendrimer nanostars.

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.

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.

A Novel Weighted First Zagreb Index of Graph

2020 ◽  
pp. 92-103
Author(s):  
Jibonjyoti Buragohain ◽  
A. Bharali
Keyword(s):  
Connected Graph ◽  
Chemical Properties ◽  
Topological Indices ◽  
First Zagreb Index ◽  
Acentric Factor ◽  
Zagreb Index ◽  
Zagreb Indices ◽  
Physico Chemical ◽  
Octane Isomers ◽  
The First Zagreb Index

The Zagreb indices are the oldest among all degree-based topological indices. For a connected graph G, the first Zagreb index M1(G) is the sum of the term dG(u)+dG(v) corresponding to each edge uv in G, that is, M1 , where dG(u) is degree of the vertex u in G. In this chapter, the authors propose a weighted first Zagreb index and calculate its values for some standard graphs. Also, the authors study its correlations with various physico-chemical properties of octane isomers. It is found that this novel index has strong correlation with acentric factor and entropy of octane isomers as compared to other existing topological indices.

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 Zagreb-Type Indices of R-Vertex Join and R-Edge Join of Graphs

2020 ◽  
Vol 2020 ◽  
pp. 1-13
Author(s):  
Jianxin Wei ◽  
Muhammad Imran ◽  
Muhamamd Azhar Iqbal ◽  
Muhammad Asad Zaighum
Keyword(s):  
Physicochemical Properties ◽  
Molecular Descriptors ◽  
Molecular Structures ◽  
Connectivity Index ◽  
Chemical Databases ◽  
Randic Index ◽  
Zagreb Indices ◽  
Mathematical Chemistry ◽  
Join Of Graphs ◽  
Arbitrary Graphs

There are various methods available which are used to search large chemical databases and to predict the physicochemical properties of molecular structures. Using molecular descriptors for this purpose is the simplest of these methods. The Zagreb indices are amongst the oldest molecular descriptors, and their properties have been extensively studied and applied in QSAR/QSPR studies. The Zagreb coindices were recently introduced, attracting the attention of researchers in mathematical chemistry. In this paper, we study Zagreb indices and several other Zagreb-type indices including the general Randić index, sum-connectivity index, F-index, and Zagreb coindices of R-vertex and edge join of two arbitrary graphs.

scholarly journals Several Characterizations on Degree-Based Topological Indices for Star of David Network

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Nadeem Salamat ◽  
Muhammad Kamran ◽  
Shahbaz Ali ◽  
Md. Ashraful Alam ◽  
Riaz Hussain Khan
Keyword(s):  
Physicochemical Properties ◽  
Chemical Compounds ◽  
Topological Indices ◽  
Breaking Point ◽  
Quantitative Structure ◽  
Zagreb Indices ◽  
Connectivity Indices ◽  
Different Types ◽  
Compound Graph ◽  
Atom Bond

In order to make quantitative structure-movement/property/danger relations, topological indices (TIs) are the numbers that are related to subatomic graphs. Some fundamental physicochemical properties of chemical compounds, such as breaking point, protection, and strain vitality, correspond to these TIs. In the compound graph hypothesis, the concept of TIs was developed in view of the degree of vertices. In investigating minimizing exercises of Star of David, these indices are useful. In this study, we explore the different types of Zagreb indices, Randić indices, atom-bond connectivity indices, redefined Zagreb indices, and geometric-arithmetic index for the Star of David. The edge partitions of this network are tabled based on the sum of degrees-of-end vertices and the sum of degree-based edges. To produce closed formulas for some degree-based network TIs, these edge partitions are employed.

scholarly journals HDR Degree Bassed Indices and Mhr-Polynomial for the Treatment of COVID-19

2021 ◽  
Vol 12 (6) ◽  
pp. 7214-7225
Keyword(s):  
Regression Analysis ◽  
Physicochemical Properties ◽  
Topological Index ◽  
Research Work ◽  
Topological Indices ◽  
Structure Property ◽  
Zagreb Index ◽  
Mathematical Properties ◽  
Octane Isomers

In this research work, We introduce topological indices, namely as an HDR version of Modified Zagreb topological index (HDRM*), HDR version of Modified forgotten topological index (HDRF*), and HDR version of hyper Zagreb index (HDRHM*). Then the relatively study depends on the structure-property regression analysis to test and compute the chemical applicability of these indices to predict the physicochemical properties of octane isomers. Also, we show these HDR indices have well degeneracy properties compared to other degree-based topological indices. Also, We defined and computed the Mhr-polynomial of the newly indices and applied it on COVID-19 treatments. Also, we discussed some mathematical properties of HDR indices.

scholarly journals Sharp Bounds for the Inverse Sum Indeg Index of Graph Operations

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Anam Rani ◽  
Muhammad Imran ◽  
Usman Ali
Keyword(s):  
Tensor Product ◽  
Physicochemical Properties ◽  
Cartesian Product ◽  
Total Surface Area ◽  
Sharp Bounds ◽  
Graph Operations ◽  
Strong Product ◽  
Octane Isomers ◽  
International Academy ◽  
Corona Product

Vukičević and Gasperov introduced the concept of 148 discrete Adriatic indices in 2010. These indices showed good predictive properties against the testing sets of the International Academy of Mathematical Chemistry. Among these indices, twenty indices were taken as beneficial predictors of physicochemical properties. The inverse sum indeg index denoted by ISI G k of G k is a notable predictor of total surface area for octane isomers and is presented as ISI G k = ∑ g k g k ′ ∈ E G k d G k g k d G k g k ′ / d G k g k + d G k g k ′ , where d G k g k represents the degree of g k ∈ V G k . In this paper, we determine sharp bounds for ISI index of graph operations, including the Cartesian product, tensor product, strong product, composition, disjunction, symmetric difference, corona product, Indu–Bala product, union of graphs, double graph, and strong double graph.

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