scholarly journals Some Eccentricity-Based Topological Indices and Polynomials of Poly(EThyleneAmidoAmine) (PETAA) Dendrimers

Processes ◽  
2019 ◽  
Vol 7 (7) ◽  
pp. 433 ◽  
Author(s):  
Jialin Zheng ◽  
Zahid Iqbal ◽  
Asfand Fahad ◽  
Asim Zafar ◽  
Adnan Aslam ◽  
...  
Keyword(s):  
Molecular Descriptors ◽  
Molecular Graph ◽  
Topological Indices ◽  
Molecular Structures ◽  
Connectivity Index ◽  
Connectivity Indices ◽  
Numerical Invariants ◽  
Explicit Representations ◽  
Pharmaceutical Properties

Topological indices have been computed for various molecular structures over many years. These are numerical invariants associated with molecular structures and are helpful in featuring many properties. Among these molecular descriptors, the eccentricity connectivity index has a dynamic role due to its ability of estimating pharmaceutical properties. In this article, eccentric connectivity, total eccentricity connectivity, augmented eccentric connectivity, first Zagreb eccentricity, modified eccentric connectivity, second Zagreb eccentricity, and the edge version of eccentric connectivity indices, are computed for the molecular graph of a PolyEThyleneAmidoAmine (PETAA) dendrimer. Moreover, the explicit representations of the polynomials associated with some of these indices are also computed.

scholarly journals Edge Version Molecular Descriptors of Tetrameric 1, 3 Adamantane

2018 ◽  
Vol 7 (4.10) ◽  
pp. 403
Author(s):  
G. Mohanappriya ◽  
D. Vijiyalakshmi
Keyword(s):  
Molecular Descriptors ◽  
Molecular Graph ◽  
Topological Indices ◽  
Connectivity Index ◽  
Zagreb Index ◽  
Numerical Invariants ◽  
Atom Bond

Molecular descriptors (Topological indices) are the numerical invariants of a molecular graph which distinguish its topology. In this article, we compute edge version of topological indices such as Zagreb index, Atom bond connectivity index, Fourth atom bond connectivity index, Geometric Arithmetic index and Fifth Geometric Arithmetic index of tetrameric 1,3 adamantane. 

scholarly journals On molecular topological properties of diamond-like networks

2017 ◽  
Vol 95 (7) ◽  
pp. 758-770 ◽  
Author(s):  
Muhammad Imran ◽  
Abdul Qudair Baig ◽  
Hafiz Muhammad Afzal Siddiqui ◽  
Rabia Sarwar
Keyword(s):  
Molecular Graph ◽  
Topological Indices ◽  
Connectivity Index ◽  
Topological Properties ◽  
Benzenoid Hydrocarbons ◽  
Connectivity Indices

The Randić (product) connectivity index and its derivative called the sum-connectivity index are well-known topological indices and both of these descriptors correlate well among themselves and with the π-electronic energies of benzenoid hydrocarbons. The general n connectivity of a molecular graph G is defined as [Formula: see text] and the n sum connectivity of a molecular graph G is defined as [Formula: see text], where the paths of length n in G are denoted by [Formula: see text] and the degree of each vertex vi is denoted by di. In this paper, we discuss third connectivity and third sum-connectivity indices of diamond-like networks and compute analytical closed results of these indices for diamond-like networks.

scholarly journals Ordering of alkane isomers by means of connectivity indices

2002 ◽  
Vol 67 (2) ◽  
pp. 87-97 ◽  
Author(s):  
Ivan Gutman ◽  
Dusica Vidovic ◽  
Anka Nedic
Keyword(s):  
Carbon Atom ◽  
Organic Molecule ◽  
Molecular Graph ◽  
Connectivity Index ◽  
Randić Index ◽  
Randic Index ◽  
Connectivity Indices ◽  
The Difference

The connectivity index of an organic molecule whose molecular graph is Gis defined as C(?)=?(?u?v)??where ?u is the degree of the vertex u in G, where the summation goes over all pairs of adjacent vertices of G and where ? is a pertinently chosen exponent. The usual value of ? is ?1/2, in which case ?=C(?1/2) is referred to as the Randic index. The ordering of isomeric alkanes according to ??follows the extent of branching of the carbon-atom skeleton. We now study the ordering of the constitutional isomers of alkanes with 6 through 10 carbon atoms with respect to C(?) for various values of the parameter ?. This ordering significantly depends on ?. The difference between the orderings with respect to ??and with respect to C(?) is measured by a function ??and the ?-dependence of ??was established.

scholarly journals Valency-based molecular descriptors of Bakelite network BNmn$B\text N_{m}^{n}$

2019 ◽  
Vol 17 (1) ◽  
pp. 663-670 ◽  
Author(s):  
Maqsood Ahmad ◽  
Muhammad Javaid ◽  
Muhammad Saeed ◽  
Chahn Yong Jung
Keyword(s):  
Physical Properties ◽  
Molecular Descriptors ◽  
Molecular Graph ◽  
Synthetic Polymer ◽  
Topological Indices ◽  
Qsar Studies ◽  
Zagreb Indices ◽  
Symmetric Division ◽  
Atom Bond

AbstractBakelite network $BN_{m}^{n}$is a molecular graph of bakelite, a pioneering and revolutionary synthetic polymer (Thermosetting Plastic) and regarded as the material of a thousand uses. In this paper, we aim to compute various degree-based topological indices of a molecular graph of bakelite network $BN_{m}^{n}$. These molecular descriptors play a fundamental role in QSPR/QSAR studies in describing the chemical and physical properties of Bakelite network $BN_{m}^{n}$. We computed atom-bond connectivity ABC its fourth version ABC4 geometric arithmetic GA its fifth version GA5 Narumi-Katayama, sum-connectivity and Sanskruti indices, first, second, modified and augmented Zagreb indices, inverse and general Randic’ indices, symmetric division, harmonic and inverse sum indices of $BN_{m}^{n}$.

scholarly journals On Eccentricity-Based Topological Indices and Polynomials of Phosphorus Containing Dendrimers

2018 ◽  
Author(s):  
Shin Min Kang ◽  
Zahid Iqbal ◽  
Muhammad Ishaq ◽  
Rabia Sarfraz ◽  
Adnan Aslam ◽  
...  
Keyword(s):  
Topological Indices ◽  
Connectivity Index ◽  
The Other ◽  
Topological Descriptors ◽  
Eccentric Connectivity Index ◽  
Important Place ◽  
Eccentricity Index ◽  
Phosphorus Containing ◽  
Pharmaceutical Properties ◽  
High Degree

In the study of QSAR/QSPR, due to high degree of predictability of pharmaceutical properties, the eccentric-connectivity index has very important place among the other topological descriptors, In this paper, we compute the exact formulas of eccentric-connectivity index and its corresponding polynomial, total eccentric-connectivity index and its corresponding polynomial, first Zagreb eccentricity index, augmented eccentric-connectivity index, modified eccentric-connectivity index and its corresponding polynomial for a class of phosphorus containing dendrimers.

Topological aspects of some dendrimer structures

2018 ◽  
Vol 7 (2) ◽  
pp. 123-129 ◽  
Author(s):  
Adnan Aslam ◽  
Muhammad Kamran Jamil ◽  
Wei Gao ◽  
Waqas Nazeer
Keyword(s):  
Self Assembly ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Topological Indices ◽  
Connectivity Index ◽  
Molecular Topology ◽  
Zinc Porphyrin ◽  
Physico Chemical ◽  
Randić Connectivity Index ◽  
Atom Bond

AbstractA numerical number associated to the molecular graphGthat describes its molecular topology is called topological index. In the study ofQSARandQSPR, topological indices such as atom-bond connectivity index, Randić connectivity index, geometric index, etc. help to predict many physico-chemical properties of the chemical compound under study. Dendrimers are macromolecules and have many applications in chemistry, especially in self-assembly procedures and host-guest reactions. The aim of this report is to compute degree-based topological indices, namely the fourth atom-bond connectivity index and fifth geometric arithmetic index of poly propyl ether imine, zinc porphyrin, and porphyrin dendrimers.

Some topological indices of dendrimers

2020 ◽  
pp. 2050018
Author(s):  
S. Alyar ◽  
R. Khoeilar ◽  
A. Jahanbani
Keyword(s):  
Graph Theory ◽  
Molecular Graph ◽  
Topological Indices ◽  
Molecular Structures ◽  
Topological Properties ◽  
Zagreb Index ◽  
Zinc Porphyrin ◽  
Molecular Graphs

There are immense applications of graph theory in chemistry and in the study of molecular structures, and after that, it has been increasing exponentially. Molecular graphs have points (vertices) representing atoms and lines (edges) that represent bonds between atoms. In this paper, we study the molecular graph of porphyrin, propyl ether imine, zinc–porphyrin and poly dendrimers and analyzed its topological properties. For this purpose, we have computed topological indices, namely the Albertson index, the sigma index, the Nano-Zagreb index, the first and second hyper [Formula: see text]-indices of porphyrin, propyl ether imine, zinc–porphyrin and poly dendrimers.

Comparison Between Two Kinds of Connectivity Indices for Measuring the π-Electronic Energies of Benzenoid Hydrocarbons

2019 ◽  
Vol 74 (5) ◽  
pp. 367-370 ◽  
Author(s):  
Deqiang Chen
Keyword(s):  
Real Number ◽  
Molecular Descriptors ◽  
Connectivity Index ◽  
Benzenoid Hydrocarbons ◽  
The Real ◽  
Connectivity Indices ◽  
General Product

AbstractIn this paper, we show that both the general product-connectivity index χα and the general sum-connectivity index \({}^{s}{\chi_{\alpha}}\) are closely related molecular descriptors when the real number α is in some interval. By comparing these two kinds of indices, we show that the sum-connectivity index \({}^{s}{\chi_{-0.5601}}\) is the best one for measuring the π-electronic energies of lower benzenoid hydrocarbons. These improve the earlier results.

Physical Analysis of Heat of Formation and Entropy for Ceria Oxide Using Topological Indices

2020 ◽  
Vol 23 ◽  
Author(s):  
Xiujun Zhang ◽  
Muhammad Kamran Siddiqui ◽  
Sana Javed ◽  
Lubna Sherin ◽  
Farah Kausar ◽  
...  
Keyword(s):  
Molecular Graph ◽  
Heat Of Formation ◽  
Topological Indices ◽  
Physical Analysis ◽  
Chemical Graph ◽  
Chemical Graph Theory ◽  
Vertex Partition ◽  
Numerical Invariants ◽  
Ceria Oxide ◽  
Matlab Programming

Background:: “Cerium oxide nanoparticles ( Aim and Objective:: The study“was aimed to analyze the chemical graph of crystal structure of Ceria Oxide(cuprite) Materials and Methods:: Chemical“graph theory plays an important role in modeling and designing any chemical structure. The topological indices are the numerical invariants of a molecular graph and are very useful for predicting their physical properties. For calculation, we have utilized the combinatorial processing strategy, edge partition technique, vertex partition strategy, analytic procedures, graph hypothetical tools, degree counting technique and entirety of degrees of neighbors technique. Moreover, Matlab programming have been utilized for the numerical computations and checks. We likewise utilized the maple for plotting these numerical outcomes.” Results:: We have“computed Heat of Formation and Entropy using degree based topological indices. More oreciously, our main results are based on some degree based topological indices, namely, the atom bond connectivity index Conclusion:: We discuss“these indices exhibited difference with the reported heat of formation and entropy of cuprite

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.

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