TYPE Original Research

PUBLISHED 14 August 2024

DOI 10.3389/fphy.2024.1422098

Reverse degree-based
OPEN ACCESS topological indices study of
EDITED BY
Micheal Arockiaraj,
Loyola College, Chennai, India
molecular structure in triangular
REVIEWED BY
Yilun Shang,
ϒ-graphyne and triangular
Northumbria University, United Kingdom
Paul D.,
Sri Sairam Institute of Technology, India
ϒ-graphyne chain
*CORRESPONDENCE
Abdul Hakeem, Abdul Hakeem 1*, Nek Muhammad Katbar 1, Hisamuddin Shaikh 2,
[email protected]
Fikadu Tesgera Tolasa 3 and Oshaque Ali Abro 4
RECEIVED 23 April 2024 1
ACCEPTED 26 July 2024 School of Mathematics and Statistics, Central South University, Changsha, China, 2Deparment of
PUBLISHED 14 August 2024
Mathematics, Shah Abdul Latif University, Khairpur, Pakistan, 3Deparment of Mathematics, Dambi Dollo
University, Dambi Dollo, Ethiopia, 4Dawood University of Engineering and Technology Karachi, Karachi,
CITATION Pakistan
Hakeem A, Katbar NM, Shaikh H, Tolasa FT and
Abro OA (2024) Reverse degree-based
topological indices study of molecular structure
in triangular ϒ-graphyne and triangular ϒ-
graphyne chain. Topological indices are mathematical descriptors of the structure of a molecule
Front. Phys. 12:1422098.
doi: 10.3389/fphy.2024.1422098
that can be used to predict its properties. They are derived from the graph theory,
which describes the topology of a molecule and its connectivity. The main
COPYRIGHT
© 2024 Hakeem, Katbar, Shaikh, Tolasa and
objective is mathematical modeling and topological properties of ϒ-graphyne.
Abro. This is an open-access article distributed Current research focuses on two structures made from hexagonal honeycomb
under the terms of the Creative Commons graphite lattices named triangular ϒ-graphyne and triangular ϒ-graphyne chains.
Attribution License (CC BY). The use,
distribution or reproduction in other forums is
The authors have simultaneously computed the first and second Reverse Zagreb
permitted, provided the original author(s) and indices, reverse hyper-Zagreb indices, and their polynomials. This research also
the copyright owner(s) are credited and that the derives mathematical closed-form formulas for some of its fundamental degree-
original publication in this journal is cited, in
accordance with accepted academic practice.
based molecular descriptors. Researchers have been trying to synthesize a novel
No use, distribution or reproduction is carbon form called Graphyne. For over a decade but with no success. Recently,
permitted which does not comply with these some researchers have made a breakthrough in generating Carbons elusive
terms.
allotrope and solved a long-standing problem in carbon materials. This
wonder material is created to rival the conductivity of graphene but with
control. These results opened new ways of research in the fields of
semiconductors, electronics and optics. Furthermore, graphical and tabular
results will help to investigate the structure-property relationships in γ-graphyne.

KEYWORDS

reverse indices, chemical graph theory, triangular -graphyne, triangular -graphyne

chain, graphyne

1 Introduction
Graph theory has been utilized extensively in the modeling of chemical structures,
and their mathematical modeling is referred to as chemical graph theory. This notion has
a significant impact on the advancement of chemical science. The study of topological
indices that can describe and predict organic molecules’ physicochemical and
pharmacological properties is novel and active research in chemical graph theory.
The topological index calculates the properties of interesting compounds, and it
remains invariant. In cheminformatics, if we want to study compounds’ properties
and chemical bioactivity, we must utilize the Quantitative structure-property
relationships (QSPR) together with topological indices. The selection of topological

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Hakeem et al. 10.3389/fphy.2024.1422098

indices is based on previous validations by researchers, where these the study of the properties of molecules in chemistry, physics,
indices were correlated with certain physico-chemical properties in and biology.
molecules; hence, they are applied to model the considered
structures. Numerous applications of the topological indices are
found in the Quantitative structure-activity relationship (QSAR), 1.1 γ-graphyne
which is used to forecast the physio-chemical characteristics of
chemical compounds [1–7]. Topological indices are the numbers γ-graphyne is a two-dimensional carbon allotrope that belongs
that belong to a chemical’s structure and are supposed to show how to the graphyne family. It is a highly intriguing material because of
it relates to other structures. The study of molecular descriptors having unique structure and exceptional properties. Gamma
assists in compensating for the lack of chemical experiments by graphyne has shown promising potential as a catalyst for various
giving a theoretical base for making chemical materials [8–14]. In chemical reactions, demonstrating its usefulness in energy
the structure-activity relationship, the topological architecture of conversion and storage. Researchers actively explore its
the chemical structure and the simple connectivity between properties, synthesizing methods, and applications to harness its
neighboring atoms are more important than the nature of full potential. The importance of (2D) derivatives of graphite
chemical bonds. This is because the nature of chemical bonds is structures like graphyne is rising due to their promising
not seen as a significant factor in the biological activity of the properties like band tunable gaps, charge carrier mobilities, etc.
chemical compound [12, 15–19]. Harold Wiener, a chemist, used a Hexagons and sp2 hybridized (the mixing of one s and two p atomic
topological index for the first time in 1947 when chemists and orbitals) carbon atoms make up the two-dimensional sheet known
mathematicians defined 100 topological indices and investigated as graphene. Its significance and novelty are due to its remarkable
many chemical structural features [19, 20]. Gutman described physical, mechanical, chemical, and electrical properties [48].
Zagreb indices as degree-based topological indices more than Recently, increasing interest in graphene-based material achieved
40 years ago [21]. Topological indices like these were proposed the Nobel Prize in Physics in 2010 for groundbreaking experiments
to quantify the degree to which the carbon atom skeleton is in 2D substance graphene [49]. The states of sp2 atoms remain
branched [22]. A molecule’s topological index is a non- similar when carbyne chains [50]. Acetylenic connections are added
empirical numerical value [23]. Topological indices are to a honeycomb structure made of carbon (C) atoms that have
molecular graph invariants that can be employed to create undergone sp hybridization to create graphyne, two-dimensional
QSPR/QSAR as numerical descriptors [24]. These can be materials developed from graphene. Due to acetylene groups, these
shaped with a distance matrix and the chemical graph structures exhibit a diverse spectrum of electrical, optical, and
(hydrogen-suppressed graph). Notations and terminology not mechanical properties [51]. Various graphene ganoscroll (GN)
defined here can be found in refs [25–30] except if otherwise stated. derivatives are under study, and their crystal structures are
The Weiner index [31]. and the Gutman defined and formulated shown in [52]. Because of their high heat storage capacity on
The first and second Zagreb indices as in 1972 [32]. adsorption and negligible change in computed activation barriers,
graphyne has been suggested by Swathi et al. for use as substrates
M1 (G) 
(du + dv ) with graphene in practical devices [53]. M. Kando et al. verified from
uv∈E(G) vibrational investigations that practically all oligomer model planar
M2 (G) 
(du .dv ) configurations are at least local energy minima [54]. The fascinating
uv∈E(G) and distinctive mechanical and electron-conducting properties of
graphyne were predicted [55–58] optical characteristics. In
Harold et al. [33] examined the connection between the Zagreb
particular, like in graphene, the electron conduction in graphynes
indices and the overall energy of π-electrons, as indicated by
would be incredibly rapid. Unlike graphene’s multidirectional
references [34–37] for more results related to Zagreb indices.
conduction, some graphynes’ electron conduction can be
After Gutman, Shirdel et al [38] first and second hyper-Zagreb
regulated in a specific direction because triple bonds can bend
indices such as
Dirac cones [55, 56]. Although the topological descriptors for the
structures of the graphene nanoscroll (GNs) have not yet been
HM1 (G) 
(du + dv )2
uv∈E(G) investigated, due to the importance in applications of structures, the
study of the topological indices of these distinct networks to
HM2 (G) 
(du × dv )2
uv∈E(G)
compare and contrast the complexity of these structures is
necessary aspect [59–61]. Molecular descriptors for the structure
More see Reference [39–41]. Chemical graph theory has of γ-graphyne have not investigated before, as given in Figures 1, 2.
applications in predicting molecular properties, such as boiling Consequently, the authors in [62] have shown its significance. The
points and solubilities. It also aids in understanding chemical reverse vertex degree, which focuses on less-connected nodes, can
reactions and exploring molecular databases. Overall, chemical illuminate various physical and chemical phenomena. For example,
graph theory provides a foundation for the analysis and in catalysis, active sites often occur at low-degree vertices where
prediction of chemical structures and properties using graph unique reactions happen. Similarly, in material science, defects and
theory principles [42–47]. irregularities frequently reside at these less-connected nodes,
Graph Theory is widely used in real-world phenomena. For impacting properties like conductivity and strength. In biological
communication networks, computational devices, and data networks, reverse vertex degree analysis reveals crucial nodes in
organization, a graph is extensively used in computer science and protein interactions or metabolic pathways, often associated with

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FIGURE 1
Molecular graph γ-graphyne [62].

FIGURE 2
Graphical representation of triangular γ-graphyne.

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rare but significant interactions. By examining these less-connected 3 Results and discussion
vertices, we uncover insights into reactivity, stability, and
functionality, demonstrating the practical significance of 3.1 Triangular γ-graphyne
topological indices in real-world applications.
ϒ-Graphyne, with its tunable band gap and high electron mobility, We have discussed molecular structure, edge partitioning
is promising for electronics, semiconductors, and energy storage technique, and robust computational results. In this study, as the
devices. It enhances supercapacitors, batteries, and hydrogen storage. focus is on the mathematical modeling of graphyne, we deliberately
Additionally, it is valuable in sensors, catalysis, optoelectronics, and treat the π bonds within the benzene rings and the acetylene bonds
composite materials due to its unique structure and properties. bridging the benzene rings as equivalent despite their believed
different chemical characteristics. We applied topological indices
on the triangular γ-graphyne structure and obtained novel and new
2 Calculation method findings. Using the edge partitioning technique and topological
indices, each row of the system given in Figure 3 contains 3n2 +
A molecular graph is a simple graph in which vertices and edges 9n + 6 vertices and 92 n2 + 212 n + 6 edges, where n is the number of the
reflect atoms and bonds [63–65]. The number of edges that a vertex rows, and the number of edges that are incident on vertex u and
is associated with determines its degree. A graph’s maximum vertex vertex v governs their degrees denoted by the du (G) or dv (G).In our
degree is represented by the symbol (G). Kulli introduces the graph model, the notation duv = d22 represents an edge connecting
concept of reverse vertex degree with the formula as two vertices, with each vertex having two edges (or a degree of 2).
Similarly, ’d23’ refers to an edge connecting two vertices, where
Cv  Δ(G) − dg (V) + 1
one vertex has two edges, and the other has three. Lastly, ’d33’
Where Cv is denoted by the reverse degree, Δ(G) is the indicates an edge connecting vertices that each have three edges.
maximum degree and dg (V) shows the minimum vertices These notations are crucial for understanding the edge-vertex
adjacent to v [12, 66]. relationships and their degrees in our graph-theoretical framework.
Gutman (1972) defined and formulated the first and second E1  {uvєE(G)|dG (u)  2, dG (v)  2}, |E1 |  3n + 6
Zagreb indices [32]. We defined the CM1 (G) and CM2 (G) reverse
Zagreb index. Where |E1 | denotes the number (elements of) of edges

CM1 (G) 
(cu + cv ) E2  {uvєE(G)|dG (u)  2, dG (v)  3}, |E2 |  6n

uvєE(G) 1
E3  {uvєE(G)|dG (u)  3, dG (v)  3}, |E3 |  9n2 + 3n
CM2 (G) 
(cu × cv ) 2
uvєE(G)
Clearly. We have cu  Δ(G) − dG (u) + 1  4 − dG (u),
Ivan Gutman introduced the first and second hyper-Zagreb We know that there are three different types of reverse edges.
indice [32, 38, 67]. We defined the HCM1 (G) and HCM2 (G) CE1  {uvєE(G)|cu  2, cv  2}, |E1 |  3n + 6
reverse Zagreb index.
CE2  {uvєE(G)|cu  2, cv  1}, |E2 |  6n
HCM1 (G) 
(cu + cv )2 1
uvєE(G) CE3  {uvєE(G)|cu  1, cv  1}, |E3 |  9n2 + 3n
2
HCM2 (G) 
(cu × cv )2
uvєE(G) Theorem 3.1.1: If G is a graph of the Triangular γ- graphyne.
Then, we have the
The first and second Zagreb polynomials were introduced by
i. CM1 (G)  9n2 + 33n + 24
Ivan Gutman [11]. We defined the CM1 (G.x) and CM2 (G.x)
ii. CM2 (G)  12 (9n2 ) + 12 (51n) + 24
reverse Zagreb index.
iii. HCM1 (G)  18n2 + 108n + 96
CM1 (G.x) 
x(cu +cv ) iv. HCM2 (G)  129n2 + 12 147n + 96
uvєE(G) Proof: our results using the reverse edge partition of the
CM2 (G.x) 
x(cu ×cv ) triangular - γ graphyne;
uvєE(G)
CM1 (G) 
(cu +cv )
uvєE(G)
The same paper first and second hyper-Zagreb indices [38]. We
defined the HCM1 (G.x) and HCM2 (G.x) reverse Zagreb index. 1
 4(3n + 6) + 3(6n) + 2 9n2 + 3n
2
HCM1 (G.x) 
x(cu +cv )
2

uvєE(G)
 9n + 33n + 24
2

HCM2 (G.x) 
x(cu × cv )

2 CM2 (G) 
(cu × cv )
uvєE(G)
uvєE(G)
1
 4(3n + 6) + 2(6n) + 1 9n2 + 3n
Similarly, many other indices are essential in relationship QSPR/ 2
QSAR analysis. Review topological indices and further information 1 1
 9n2  + (51n) + 24
in an in-depth review of references [68–74]. 2 2

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FIGURE 3
Triangular γ-graphyne.

2
HCM1 (G) 
(cu +cv )2 HCM2 (G.x) 
x(cu × cv )
uvєE(G) uvєE(G)

1 1
 16(3n + 6) + 9(6n) + 4 9n2 + 3n  (3n + 6)x16 + (6n)x4 +  9n2 + 3n x
2 2
 18n2 + 108n + 96
HCM2 (G) 
(cu × cv )2
uvєE(G) 3.2 Triangular chain γ-graphyne
1
 16(3n + 6) + 4(6n) + (1) 9n2 + 3n We have discussed molecular structure, edge partitioning
2
1 2 1 technique, and robust computational results. We applied
 9n + 147n + 96 topological indices on the triangular γ-graphyne chain structure
2 2
and obtained novel and new findings from Figure 4. Using the edge
Theorem 3.1.2: If G is a graph of the Triangular γ- graphyne. partitioning technique and topological indices, each column of the
Then, we have then. system given in Figure 4 having 12n + 6 vertices and 15n + 6 edges,
I. CM1 (G.x)  (3n + 6)x4 + (6n)x3 + (12 (9n2 + 3n))x2 where n is the number of the column, and the number of edges that
II. CM2 (G.x)  (3n + 6)x4 + (6n)x2 + (12 (9n2 + 3n))x are incident on vertex u and vertex v governs their degrees denoted
III. HCM1 (G.x)  (3n + 6)x16 + (6n)x9 + (12 (9n2 + 3n)) x4 by the du (G) dv (G), where the notation duv = d22 represents an edge
IV. HCM2 (G.x)  (3n + 6)x16 + (6n)x4 + (12 (9n2 + 3n)) x connecting two vertices, with each vertex having two edges (or a
Proof: our results using the reverse edge partition of the degree of 2). Similarly, d23’ refers to an edge connecting two vertices,
triangular - γ-graphyne; where one vertex has two edges, and the other has three. Lastly, ’d33’
indicates an edge connecting vertices that each have three edges.
CM1 (G.x) 
x(cu +cv )
uvєE(G) These notations are crucial for understanding the edge-vertex
1 relationships and their degrees in our graph-theoretical framework.
 (3n + 6)x4 + (6n)x3 +  9n2 + 3nx2
2 E1  {uvєE(G)|dG (u)  2, dG (v)  2}, |E1 |  4n + 5
(cu × cv )
CM2 (G.x) 
x E2  {uvєE(G)|dG (u)  2, dG (v)  3}, |E2 |  4n + 2
uvєE(G)
E3  {uvєE(G)|dG (u)  3, dG (v)  3}, |E3 |  7n − 1
1
 (3n + 6)x4 + (6n)x2 +  9n2 + 3nx
2 Clearly. We have cu  Δ(G) − dG (u) + 1  4 − dG (u),
HCM1 (G.x) 
x(cu +cv )
2
We know that there are three different types of reverse edges.
uvєE(G)

1 CE1  {uvєE(G)|cu  2, cv  2}, |E1 |  4n + 5

 (3n + 6)x16 + (6n)x9 +  9n2 + 3n x4
2 CE2  {uvєE(G)|cu  2, cv  1}, |E2 |  4n + 2

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FIGURE 4
Graphical representation of Triangular γ-graphyne chain.

CE3  {uvєE(G)|cu  1, cv  1}, |E3 |  7n − 1 TABLE 1 Numerical results of CM1 (G), CM2 (G), HCM1 (G), and HCM2 (G) for
triangular γ-graphyne.
Theorem 3.2.1: If G is a graph of the triangular chain γ-graphyne
mn CM1 (G) CM2 (G) HCM1 (G) HCM2 (G)
chain. Then, we have the
i. CM1 (G)  42n + 24 1 66 54 222 174
2 126 93 384 261
ii. CM2 (G)  31n + 23 3 204 141 582 357
iii. HCM1 (G)  128n + 94 4 300 198 816 462
iv. HCM2 (G)  87n + 87 5 414 264 1086 576
6 546 339 1392 699
Proof: our results using the reverse edge partition triangular 7 696 423 1734 831
chain γ-graphyne; 8 864 516 2112 972
9 1050 618 2526 1122
CM1 (G) 
(cu +cv )
uvєE(G)

 4(4n + 5) + 3(4n + 2) + 2(7n − 1)

TABLE 2 Numerical results of CM1 (G), CM2 (G), HCM1 (G), HCM2 (G)
 42n + 24 triangular chain γ-graphyne.

CM2 (G) 
(cu × cv ) n CM1 (G) CM2 (G) HCM1 (G) HCM2 (G)
uvєE(G)
1 66 54 222 174
 4(4n + 5) + 2(4n + 2) + 1(7n − 1) 2 108 85 350 261
 31n + 23 3 150 116 478 348
4 192 147 606 435
HCM1 (G) 
(cu +cv )2 5 234 178 734 522
uvєE(G) 6 276 209 862 609
7 318 240 990 696
 16(4n + 5) + 9(4n + 2) + 4(7n − 1) 8 360 271 1118 783
 128n + 94 9 402 302 1246 870

HCM2 (G) 
(cu × cv )2

uvєE(G)

 16(4n + 5) + 4(4n + 2) + 1(7n − 1)  (4n + 5)x4 + (4n + 2)x2 + (7n − 1)x

 87n + 87
HCM1 (G.x) 
x(cu +cv )
2

uvєE(G)
Theorem 3.2.2: If G is a graph of the triangular chain γ-graphyne
chain. Then, we have the  (4n + 5)x16 + ( 4n + 2)x9 + (7n − 1) x4
i. CM1 (G.x)  (4n + 5)x4 + (4n + 2)x3 + (7n − 1)x2 HCM2 (G.x) 
x(cu × cv )
2

ii. CM2 (G.x)  (4n + 5)x4 + (4n + 2)x2 + (7n − 1)x uvєE(G)

iii. HCM1 (G.x)  (4n + 5)x16 + ( 4n + 2)x9 + (7n − 1) x4  (4n + 5)x16 + (4n + 2)x4 + (7n − 1) x
iv. HCM2 (G.x)  (4n + 5)x16 + (4n + 2)x4 + (7n − 1) x
partition triangular chain γ- graphyne;

CM1 (G.x) 
x(cu +cv ) 4 Numerical and graphical results and

uvєE(G)
discussions
 (4n + 5)x4 + (4n + 2)x3 + (7n − 1)x2
CM2 (G.x) 
x(cu × cv ) This section presents numerical and graphical results for the
uvєE(G) triangular γ-graphyne and triangular chain γ-graphyne via

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FIGURE 5
Graphical representation of triangular γ- graphyne.

FIGURE 6
Graphical representation of triangular γ-graphyne chain.

reverse degree-based topological indices. We compute numerical closed-form formulas are derived for several of its significant
values for the first and second reverse Zagreb indices, as well as degree-based molecular descriptors. The results show that the
the first and second hyper-reverse Zagreb indices at different reverse first hyper Zagreb index has the highest value. It is
values of n, as seen in Tables 1, 2. Furthermore, we have plotted observed that the reverse first hyper Zagreb index has high
bar graphs to investigate the behavior of these topological indices predictive performance among all the other computed
at different n values, as given in Figures 5, 6. Additionally, we molecular descriptors. These numerical values signify various
observed that the reverse first hyper Zagreb index has the highest physicochemical properties of triangular γ-graphyne and chain
value while the reverse second Zagreb index has the lowest value. triangular γ-graphyne. The results obtained in this study will
help to investigate the structure-property relationships in γ-
graphyne. In future research, we plan to calculate entropy,
5 Conclusion Mpolynomial indices, Zagreb connections, and distancebased
topological indices to further characterise the molecular
An edge partitioning technique based on graph theory is structure of Triangular γ–Graphyne and Triangular
used on the molecular topology of γ–graphyne. Mathematical γ–Graphyne chain. Such analysis will provide additional

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insight into the properties and behaviour of these materials, Funding

and may contribute to their potential applications in
various fields. The author(s) declare that no financial support was received for
the research, authorship, and/or publication of this article.

Data availability statement

Conflict of interest
The raw data supporting the conclusions of this article will be
made available by the authors, without undue reservation. The authors declare that the research was conducted in the
absence of any commercial or financial relationships that could be
construed as a potential conflict of interest.
Author contributions
AH: Conceptualization, Investigation, Software, Publisher’s note
Writing–original draft, Writing–review and editing. NK: Data
curation, Methodology, Supervision, Writing–original draft. HS: All claims expressed in this article are solely those of the authors and
Formal Analysis, Project administration, Validation, do not necessarily represent those of their affiliated organizations, or
Writing–original draft. FT: Funding acquisition, Resources, those of the publisher, the editors and the reviewers. Any product that
Writing–review and editing. OA: Methodology, Validation, may be evaluated in this article, or claim that may be made by its
Visualization, Writing–review and editing. manufacturer, is not guaranteed or endorsed by the publisher.

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