scholarly journals Total π Electron Energy of Linear Acenes Nanostructure

2016 ◽  
Vol 64 ◽  
pp. 110-115
Author(s):  
Ali Asghar Khakpoor
Keyword(s):  
Electronic Properties ◽  
Electron Energy ◽  
Small Groups ◽  
Topological Index ◽  
Organic Molecules ◽  
Topological Indices ◽  
Special Importance ◽  
Chemical Formula ◽  
Molecular Graphs ◽  
The Family

Moletronics is a branch of nanoelectronic that considers the use of small groups of molecules in nanoscale. A family of organic molecules that has been highly regarded in Moletronics and nanoscale are Acenes with the chemical formula C4n+2H2n+4. Since the identification and analysis of nanostructures, especially in large Acenes need high money and time, a model for predicting the physical and electronic properties is of special importance. Topological indices that were introduced during the studies on the molecular graphs in chemistry can describe and predict some chemical, physical, electronic of the molecules. This paper explains and proves some theorem and then examines topological index F (G) in the linear Acenes family. It is tried to provide an appropriate model to determine the amounts of total π electron energy in the family, and especially for the members where the number of loops are high.

scholarly journals F-Index of some graph operations

2016 ◽  
Vol 08 (02) ◽  
pp. 1650025 ◽  
Author(s):  
Nilanjan De ◽  
Sk. Md. Abu Nayeem ◽  
Anita Pal
Keyword(s):  
Electron Energy ◽  
Topological Index ◽  
Zagreb Index ◽  
Zagreb Indices ◽  
Molecular Graphs ◽  
Basic Properties ◽  
Graph Operations ◽  
Physico Chemical ◽  
Vertex Degrees

The F-index of a graph is defined as the sum of cubes of the vertex degrees of the graph. This was introduced in 1972, in the same paper where the first and second Zagreb indices were introduced to study the structure-dependency of total [Formula: see text]-electron energy. But this topological index was not further studied till then. Very recently, Furtula and Gutman [A forgotten topological index,J. Math. Chem. 53(4) (2015) 1184–1190.] reinvestigated the index and named it “forgotten topological index” or “F-index”. In that paper, they present some basic properties of this index and showed that this index can enhance the physico-chemical applicability of Zagreb index. Here, we study the behavior of this index under several graph operations and apply our results to find the F-index of different chemically interesting molecular graphs and nanostructures.

scholarly journals Banhatti, revan and hyper-indices of silicon carbide Si2C3-III[n,m]

2021 ◽  
Vol 19 (1) ◽  
pp. 646-652
Author(s):  
Dongming Zhao ◽  
Manzoor Ahmad Zahid ◽  
Rida Irfan ◽  
Misbah Arshad ◽  
Asfand Fahad ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Graph Theory ◽  
Topological Index ◽  
Molecular Graph ◽  
Graphical Analysis ◽  
Topological Indices ◽  
Chemical Bonds ◽  
Chemical Graph ◽  
Molecular Graphs ◽  
Chemical Graph Theory

Abstract In recent years, several structure-based properties of the molecular graphs are understood through the chemical graph theory. The molecular graph G G of a molecule consists of vertices and edges, where vertices represent the atoms in a molecule and edges represent the chemical bonds between these atoms. A numerical quantity that gives information related to the topology of the molecular graphs is called a topological index. Several topological indices, contributing to chemical graph theory, have been defined and vastly studied. Recent inclusions in the class of the topological indices are the K-Banhatti indices. In this paper, we established the precise formulas for the first and second K-Banhatti, modified K-Banhatti, K-hyper Banhatti, and hyper Revan indices of silicon carbide Si 2 C 3 {{\rm{Si}}}_{2}{{\rm{C}}}_{3} - III [ n , m ] {\rm{III}}\left[n,m] . In addition, we present the graphical analysis along with the comparison of these indices for Si 2 C 3 {{\rm{Si}}}_{2}{{\rm{C}}}_{3} - III [ n , m ] {\rm{III}}\left[n,m] .

Topologische Indices alternierender polycyclischer aromatischer Kohlenwasserstoffe und ihre Korrelationen mit elektronischen Eigenschaften / Topological Indices of Alternant Polycyclic Aromatic Hydrocarbons and their Correlations with Electronic Properties

1981 ◽  
Vol 36 (11) ◽  
pp. 1217-1221
Author(s):  
K.-D. Gundermann ◽  
C. Lohberger ◽  
M. Zander
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Topological Index ◽  
Distance Matrix ◽  
Topological Indices ◽  
Matrix Elements ◽  
Wiener Number ◽  
Polycyclic Aromatic ◽  
Aromatic Systems

The half-sum of the distance matrix elements derived from the characteristic graphs, i.e. the Wiener number of these graphs is proposed as a new topological index for alternant polycyclic aromatic hydrocarbons. It is shown by regression analysis that correlations between topological indices and electronic properties of alternant aromatic systems do only exist for those indices and properties which depend to the same degree from the size of the systems and for which the corresponding relation applies to the topology.

scholarly journals Eccentricity-Based Topological Invariants of Some Chemical Graphs

Atoms ◽  
2019 ◽  
Vol 7 (1) ◽  
pp. 21 ◽  
Author(s):  
Nazeran Idrees ◽  
Muhammad Saif ◽  
Tehmina Anwar
Keyword(s):  
Boiling Point ◽  
Topological Index ◽  
Chemical Reactivity ◽  
Topological Indices ◽  
Topological Invariants ◽  
Circulant Graphs ◽  
Eccentric Connectivity Index ◽  
Molecular Graphs ◽  
Eccentricity Index ◽  
Physical And Chemical

Topological index is an invariant of molecular graphs which correlates the structure with different physical and chemical invariants of the compound like boiling point, chemical reactivity, stability, Kovat’s constant etc. Eccentricity-based topological indices, like eccentric connectivity index, connective eccentric index, first Zagreb eccentricity index, and second Zagreb eccentricity index were analyzed and computed for families of Dutch windmill graphs and circulant graphs.

scholarly journals Bounds of Degree-Based Molecular Descriptors for Generalized F -sum Graphs

2021 ◽  
Vol 2021 ◽  
pp. 1-17
Author(s):  
Jia Bao Liu ◽  
Sana Akram ◽  
Muhammad Javaid ◽  
Abdul Raheem ◽  
Roslan Hasni
Keyword(s):  
Structural Properties ◽  
Electron Energy ◽  
Boiling Point ◽  
Molecular Descriptors ◽  
Molecular Descriptor ◽  
Molecular Graph ◽  
Topological Indices ◽  
Real Numbers ◽  
Molecular Graphs

A molecular descriptor is a mathematical measure that associates a molecular graph with some real numbers and predicts the various biological, chemical, and structural properties of the underlying molecular graph. Wiener (1947) and Trinjastic and Gutman (1972) used molecular descriptors to find the boiling point of paraffin and total π -electron energy of the molecules, respectively. For molecular graphs, the general sum-connectivity and general Randić are well-studied fundamental topological indices (TIs) which are considered as degree-based molecular descriptors. In this paper, we obtain the bounds of the aforesaid TIs for the generalized F -sum graphs. The foresaid TIs are also obtained for some particular classes of the generalized F -sum graphs as the consequences of the obtained results. At the end, 3   D -graphical presentations are also included to illustrate the results for better understanding.

scholarly journals Vertex PI Index and Szeged Index of Certain Special Molecular Graphs

2014 ◽  
Vol 8 (1) ◽  
pp. 19-22 ◽  
Author(s):  
Li Yan ◽  
Junsheng Li ◽  
Wei Gao
Keyword(s):  
Structural Feature ◽  
Organic Molecule ◽  
Topological Index ◽  
Organic Molecules ◽  
Molecular Graph ◽  
Gear Wheel ◽  
Structural Features ◽  
Molecular Graphs ◽  
Pi Index ◽  
Szeged Index

The vertex PI index and Szeged index are distance-based topological index which reflect certain structural features of organic molecules. Each structural feature of such organic molecule can be expressed as a graph. In this paper, we determine the vertex PI index and Szeged index of fan molecular graph, wheel molecular graph, gear fan molecular graph, gear wheel molecular graph, and their r-corona molecular graphs.

scholarly journals Topological Indices of Para-line Graphs of V-Phenylenic Nanostructures

2019 ◽  
Vol 17 (1) ◽  
pp. 260-266 ◽  
Author(s):  
Imran Nadeem ◽  
Hani Shaker ◽  
Muhammad Hussain ◽  
Asim Naseem
Keyword(s):  
Chemical Properties ◽  
Topological Indices ◽  
Structural Chemistry ◽  
Line Graphs ◽  
Physical And Chemical Properties ◽  
Graph Invariants ◽  
Molecular Graphs ◽  
Physical And Chemical ◽  
And Chemical Properties

Abstract The degree-based topological indices are numerical graph invariants which are used to correlate the physical and chemical properties of a molecule with its structure. Para-line graphs are used to represent the structures of molecules in another way and these representations are important in structural chemistry. In this article, we study certain well-known degree-based topological indices for the para-line graphs of V-Phenylenic 2D lattice, V-Phenylenic nanotube and nanotorus by using the symmetries of their molecular graphs.

ON MOSTAR INDEX OF GRAPHS

2021 ◽  
Vol 10 (4) ◽  
pp. 2115-2129
Author(s):  
P. Kandan ◽  
S. Subramanian
Keyword(s):  
Connected Graph ◽  
Cartesian Product ◽  
Bipartite Graphs ◽  
Topological Indices ◽  
Great Success ◽  
Complete Graphs ◽  
Molecular Graphs ◽  
Graphs And Networks ◽  
Complete Bipartite Graphs ◽  
Simple Connected Graph

On the great success of bond-additive topological indices like Szeged, Padmakar-Ivan, Zagreb, and irregularity measures, yet another index, the Mostar index, has been introduced recently as a peripherality measure in molecular graphs and networks. For a connected graph G, the Mostar index is defined as $$M_{o}(G)=\displaystyle{\sum\limits_{e=gh\epsilon E(G)}}C(gh),$$ where $C(gh) \,=\,\left|n_{g}(e)-n_{h}(e)\right|$ be the contribution of edge $uv$ and $n_{g}(e)$ denotes the number of vertices of $G$ lying closer to vertex $g$ than to vertex $h$ ($n_{h}(e)$ define similarly). In this paper, we prove a general form of the results obtained by $Do\check{s}li\acute{c}$ et al.\cite{18} for compute the Mostar index to the Cartesian product of two simple connected graph. Using this result, we have derived the Cartesian product of paths, cycles, complete bipartite graphs, complete graphs and to some molecular graphs.

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