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Generalized Degree Distance of Circumcoronene

Yun Gao1, Li Liang2, GaoWei3
1
2,3

Department of Editorial, Yunnan Normal University, Kunming 650092, China

School of Information Science and Technology, Yunnan Normal University, Kunming 650500, China

AbstractChemical compounds and drugs are often

theoretical chemistry, especially in QSPR/QSAR study. For

modeled as graphs where each vertex represents an atom of

instance, Wiener index,Zagreb index, harmonic indexand

molecule and covalent bounds between atoms are

sum connectivity index are introduced to reflect certain

represented by edges between the corresponding vertices.

structural features of organic molecules.Several papers

This graph derived from a chemical compounds iscalled its

contributed to determine these distance-based indices of

molecular graph. The generalized degree distance defined

special molecular graph (See Yan et al., [1-2], Gao et al.,

over this molecular graph has been shown to be strongly

[3-4], Gao and Shi [5], Gao and Wang [6], Xi and Gao [7-8],

correlated to properties of the compounds. In this article,

Xi et al., [9], Gao et al., [10] for more detail). The notation

byvirtue of molecular structural analysis, the generalized

and terminology used but undefined in this paper can be

degree distance, modified generalized degree distance and

found in [11].

their corresponding polynomials of

H 3 are reported. The

The graphs considered in this paper are simple and

connected. The vertex and edge sets of G are denoted by V(G)

theoretical results achieved in this article illustrate the

and E(G), respectively. The generalized degree distance of

promising prospects of the application for the chemical and

molecular graph G is defined as:

pharmacy engineering.

H (G ) =

KeywordsTheoretical chemistry, generalized degree

distance,

modified

generalized

degree

distance,

Here,

d (u , v)( d (u ) + d (v )) .

{u ,v}V ( G )

is a real number.

Furthermore, the modified generalized degree

Circumcoronene.

distanceof molecular graph G is defined as:

I.

H * (G ) =

INTRODUCTION

Investigations of degree or distance based topological

indices have been conducted over 35 years. Topological
indices are numerical parameters of molecular graph, and
play

significant

roles

in

physics,

chemistry

where

d (u , v )(d (u ) d (v )) ,

{u ,v}V ( G )

is a real number.

The corresponding polynomials are defined as

H (G , x) =

and

pharmacology science. For example, the generalized degree

(d (u ) + d (v)) x d

( u ,v )

H * (G , x ) =

(d (u ) d (v)) x d

( u ,v )

Specifically, let G be a molecular graph, then a topological

{u ,v}V ( G )

index can be regarded as a score function f: G

This index has been shown to be strongly correlated to

, with

{u ,v}V ( G )

distance reflect the oxidizing property of chemical

compounds.

oxidizing propertiesof the compounds.

this property that f(G1) = f(G2) if G1 and G2 are isomorphic.

As numerical descriptors of the molecular structure

As the generalizations of benzene molecule

C6 ,

graph,

circumcoronene homologous series of benzenoid is a class

topological indices have found several applications in

of molecular structures. In this paper, we discuss the base

obtained

from

the

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corresponding

molecular

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k 1.

member of this family which is planar of benzene. The first

three molecular structures (

H1 , H 2 and H 3 ) of this

For a planar molecular graph, a mapping is just a new

drawing on the plane. The Capra operation is used to

series of Benzenoid are presented in Figures 1.

construct a new structure of a planar molecular graph. For a

cyclic planar molecular graph G, the Capra map operation is
obtained as follows:
(i) insert two vertices on each edge of G;
(ii) add pendant vertices to the above inserted ones and
(iii) connect the pendant vertices in order (-1,+3) around the
boundary of a face of G. In terms of running these steps for
each cycle of G, the Capra-transform of G, Ca (G ) is

Fig.1: The first, second and third molecular graphs

H1 ,

achieved.
Hence, the benzenoid series (see Figures 3 and Figure 4) can

H 2 and H 3 from the circumcoronene series of

be designed in view of iterating the Capra-operation on the

benzenoid.

hexagon (i.e. benzene molecular graph

As presented in Figure 1 and Figure 2, the first terms of this

series

are

H1 =benzene,

=circumcoronene,

H 2 =coronene,

H3

H 4 =circumcircumcoronene, and the

circumcoronene homologous series of benzenoid is just

C6 ) and its

Ca-transforms. In what follows, the Capra operation is

denoted by

Ca . Thus, Capra operation of arbitrary

molecular graph G is Ca (G ) , and we use CaCa (G ) (or

Ca2 (G ) ) to express the iteration of Capra operation.

family of molecular graph consist several copy of benzene

C6 on circumference.

Fig.3: The structure of

Fig.2: The circumcoronene series of benzenoid

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Ca2 (C6 ) .

H k for
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generalized degree distance or special chemical structures

has been largely limited. In addition, as widespread and
critical

chemical

structures,

Capra-designed

planar

benzenoidsare widely used in medical science and

pharmaceutical field. As an example, circumcoroneneis one
of the basic chemical structures and exists widely in
benzene and alkali molecular structures. For these reasons,
we have attracted tremendous academic and industrial
interests to research the generalized degree distance of this
Fig.4: The structure of

Ca3 (C6 ) .

molecular structure from a mathematical point of view.

Although there have been several advances in Wiener

index,Zagreb index, PI index, hyper-Wiener index and sum
connectivity index of molecular graphs, the study of
II.

The contribution of this paper is to determine the

generalized degree distance, modified generalized degree
distance and their corresponding polynomials of H 3 .

MAIN RESULTS AND PROOF

In this section, we consider thegeneralized degree distance ofcircumcoronene = H 3 . We present the main results below.
Theorem 1. Let G= H 3 be the circumcoronene.Then, we have

H (G ) = 396 + 696 2 + 912 3 +1026 4 +1062 5 + 1008 6 + 894 7 + 714 8 + 516 9 + 300 10 + 108 11 ,

H (G , x) = 396x + 696x2 + 912x3 +1026x4 +1062x5 +1008x6 + 894x7 + 714x8 + 516x9 + 300x10 +108x11 .
Before proving Theorem 1, we first introduce some notations, related to Figure 5.

Fig.5: H 3 and the notations used in the article.

Suppose

6 ={0,1,2,3,4,5}

is the cycle finitegroup of order 6 (it can be regarded as the integer number of module 6).Let

V(G) be the vertex set of G= H 3 with

V ( H 3 ) =54 and E(G)the edge set with E ( H 3 ) =72. We show each vertex of

H 3 by automorphismf(f is bijection), such that:

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f: V(G) {ui , vi , xi , yi , zi , ti , ai , bi , ci

|i

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},

and
f: E(G) {vv
i i+1, vu
i i , ui xi , ui yi , xi yi+1, xi zi , yt
i i , zi ai , zici , tibi , tici , ab
i i+1 | i

}.

In terms of the Figure 5, we verify the degree of vertices ui , vi , xi , yi , zi , ti is 3 andthe degree of vertices
all i

6.

ai , bi , ci is 2, for

Let d (u , v ) =i is distance between vertices u and v of G. Then,

Di (d1 , d 2 ) = {(u , v) | u , v V (G ), d (u , v) = i, d1 = d (u ) and d 2 = d (v)}

is the set of dual (u , v ) of vertex set V(G). Clearly, if G= H 3 , let

Di = {(u , v) | u , v V ( H 3 ), d (u , v) = i} = Di (3,3) Di (3, 2) Di (2, 2) .

Proof of Theorem 1. Let G= H 3 be the second member of circumcoronene series of benzenoid. It exists 54 different
vertices and1431 different shortest pathsbetween vertices u and v of H 3 . Furthermore, there are distances from1 to 11, for
each pair of vertices u,v V(G). That is to say,

u,v V(G), d (u , v ) {1,2,,11}.

Thus, we split following seven situations for our proving.
Case 1. If d (u , v ) =1, then
Subcase 1.1

D1 = E (G ) . Hence, we have three subcase of this situation.

D1 (3,3) = {(vi , vi +1 ), (vi , ui ), (ui , xi ), (ui , yi ), ( xi , yi +1 ), ( xi , zi ), ( yi , ti ) | i

} . Hence,

D1 (3,3)

=42.Therefore, this part contribute total 252 of the generalized degree distance.
Subcase 1.2

D1 (3, 2) = {( zi , ai ), ( zi , ci ), (ti , bi ), (ti , ci ) | i

} . Hence, D1 (3, 2) =24.Therefore, this part contribute

total 120 of the generalized degree distance.

Subcase 1.3

D1 (2, 2) = {(ai , bi +1 ) | i

} .Therefore, this part contribute total 24 of the generalized degree distance.

In general, case 1 contribute total 396 for the generalized degree distance.
Now, we list all existent sets
Case 2.

Dd (d1 , d 2 ) , i

6,

d1 , d 2 =2 or 3, as follows:

d=2,,11 and

D2 (3,3) = {(vi ,vi+2),(vi ,ui+1),(vi ,ui1),(vi , xi ),(vi , yi ),(ui , xi1),(ui , yi+1),(ui , zi ),(ui ,ti ),(xi , yi ),

( xi , ti +1 ), ( yi , zi 1 ), ( zi , ti ) | i

}.

D2 (3, 2) = {( xi , ai ), ( xi , ci ), ( yi , bi ), ( yi , ci ), ( zi , bi +1 ), (ti , ai 1 ) | i
D2 (2, 2) = {(ai , ci ), (bi , ci ) | i
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}.

}.
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Case 3.

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D3 (3,3) = {(vi , vi +3 ), (vi , ui + 2 ), (vi , ui 2 ), (vi , xi 1 ), (vi , yi 1 ), (vi , xi +1 ), (vi , yi +1 ), (vi , zi ), (vi , ti ), (ui , ui +1 ),

(ui , ti +1 ), (ui , zi 1 ), ( yi , zi ), ( yi , yi +1 ), ( xi , xi +1 ), ( xi , ti ), ( zi , ti +1 ) | i

}.

D3 (3, 2) = {(ui , ai ), (ui , bi ), (ui , ci ), ( xi , bi +1 ), ( xi , ci +1 ), ( yi , ai 1 ), ( yi , ci 1 ), ( zi , bi ), (ti , ai ) | i

D3 (2, 2) = {(ai , ci +1 ), (bi , ci 1 ) | i
Case 4.

}.

}.

D4 (3,3) = {(vi , ui +3 ), (vi , xi + 2 ), (vi , xi 2 ), (vi , yi + 2 ), (vi , yi 2 ), (vi , ti +1 ), (vi , zi +1 ), (vi , ti 1 ), (vi , zi 1 ), (ui , ui + 2 ),

(ui , xi +1 ), (ui , yi 1 ), ( xi , yi + 2 ), ( xi , zi 1 ), ( xi , zi +1 ), ( yi , ti 1 ), ( yi , ti +1 ) | i

}.

D4 (3, 2) = {(vi , ai ), (vi , bi ), (vi , ci ), (ui , bi +1 ), (ui , ci +1 ), (ui , ai 1 ), (ui , ci 1 ), ( xi , bi ), ( yi , ai ), (ti , bi +1 ), (ti , ci 1 ),
( zi , ai 1 ), ( zi , ci +1 ) | i

D4 (2, 2) = {(ai , bi ) | i
Case 5.

}.
6

}.

D5 (3,3) = {(vi , yi+3 ),(vi , xi+3 ),(vi , ti+2 ),(vi , ti 2 ),(vi , zi+2 ),(vi , zi2 ),(ui , ui+3 ),(ui , xi+2 ),(ui , xi2 ),(ui , yi +2 ),

(ui , yi 2 ), (ui , zi +1 ), (ui , ti 1 ), ( xi , yi 1 ), ( xi , ti + 2 ), (ti , ti +1 ), ( zi , zi +1 ), ( yi , zi 2 ) | i

}.

D5 (3, 2) = {(vi , ai +1 ), (vi , bi +1 ), (vi , ci +1 ), (vi , ai 1 ), (vi , bi 1 ), (vi , ci 1 ), ( xi , ai +1 ), ( xi , ai 1 ), ( xi , ci 1 ), ( yi , bi +1 ),

( yi , bi 1 ), ( yi , ci +1 ) | i

}.

D5 (2, 2) = {(ai , ai +1 ), (bi , bi +1 ), (ci , ci +1 ) | i

Case 6.

}.

D6 (3,3) = {(vi , ti+3 ),(vi , zi +3 ),(vi , yi +3 ),(ui , xi +3 ),(ui , ti+2 ),(ui , ti2 ),(ui , zi+2 ),(ui , zi 2 ),( xi , xi+2 ),( xi , yi 2 ),

( xi , ti 1 ), ( yi , yi + 2 ), ( yi , zi +1 ), ( zi , ti + 2 ) | i

}.

D6 (3, 2) = {(vi , ai + 2 ), (vi , bi + 2 ), (vi , ci + 2 ), (vi , ai 2 ), (vi , bi 2 ), (vi , ci 2 ), (ui , ai 1 ), (ui , bi +1 ), ( xi , bi + 2 ), ( xi , ci + 2 ),

( yi , ai 2 ), ( yi , ci 2 ), ( zi , ci 1 ), ( zi , ai +1 ), (ti , bi 1 ), (ti , ci +1 ) | i
D6 (2, 2) = {(ai , bi + 2 ) | i
Case 7.

}.

}.

D7 (3,3) = {(ui , ti +3 ),(ui , zi+3 ),( xi , xi+3 ),( xi , yi +3 ),( xi , zi+2 ),( xi , zi2 ),( xi , ti 2 ),( yi , yi+3 ),( yi , ti+2 ),( yi , ti2 ),

( yi , zi + 2 ), ( zi , ti 1 ) | i

}.

D7 (3, 2) = {(vi , ai +3 ), (vi , bi +3 ), (vi , ci +3 ), (ui , ai + 2 ), (ui , bi + 2 ), (ui , ci + 2 ), (ui , ai 2 ), (ui , bi 2 ), (ui , ci 2 ), ( xi , bi 1 ),
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( yi , ai +1 ), ( yi , bi 2 ), ( zi , ci +1 ), ( zi , ai 2 ), (ti , ci 2 ) | i
D7 (2, 2) = {(ai , ci 1 ), (bi , ci +1 ) | i
Case 8.

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}.

}.

D8 (3, 3) = {( xi , ti+3 ),( xi , zi +3 ),( yi , ti+3 ),( yi , zi+3 ),( zi , zi +2 ),( zi , ti 2 ),(ti , ti +2 ) | i

}.

D8 (3, 2) = {(ui , ai +3 ), (ui , bi +3 ), (ui , ci +3 ), ( xi , ai + 2 ), ( xi , ai 1 ), ( xi , bi 1 ), ( xi , ci 1 ), ( yi , ai + 2 ), ( yi , bi + 2 ), ( yi , bi 1 ),

( yi , ci + 2 ), ( zi , bi 1 ), (ti , ai +1 ) | i

}.

D8 (2, 2) = {(ai , ci + 2 ), (bi , ci 2 ), (ci , ci + 2 ) | i

Case 9.

}.

D9 (3,3) = {( zi , zi+3 ),( zi , ti+3 ),(ti , ti+3 ) | i

}.

D9 (3, 2) = {( xi , ai +3 ), ( xi , bi +3 ), ( xi , ci +3 ), ( yi , ai +3 ), ( yi , bi +3 ), ( yi , ci +3 ), ( zi , ai + 2 ), ( zi , ai 2 ), ( zi , bi 2 ), ( zi , ci 2 ),
(ti , ai + 2 ), (ti , bi + 2 ), (ti , bi 2 ), (ti , ci + 2 ) | i
D9 (2, 2) = {(ai , bi 1 ) | i
Case 10.

}.

}.

D10 (3, 2) = {( zi , ai +3 ), ( zi , bi +3 ), ( zi , ci +3 ), (ti , ai +3 ), (ti , bi +3 ), (ti , ci +3 ) | i

D10 (2, 2) = {(ai , ai + 2 ), (ai , bi 2 ), (ai , ci 2 ), (bi , bi + 2 ), (bi , ci + 2 ) | i

Case 11.

}.

}.

D11 = {(ai , ai +3 ), (ai , bi + 3 ), (ai , ci +3 ), (bi , bi +3 ), (bi , ci +3 ), (ci , ci +3 ) | i

}.

By our analysis in Case 1-11, the desired conclusion is obtained.

Form what we have discussed in Theorem 1, we get the following conclusion on modified generalized degree distance and
its corresponding polynomial.
Theorem 2. Let G= H 3 be the circumcoronene.Then, we have

H * (G ) = 546 + 966 2 +1263 3 +1410 4 +1449 5 +1356 6 +1182 7 + 918 8 + 336 9 + 336 10 +10811 ,

H * (G , x ) = 546x + 966x2 +1263x3 +1410x4 +1449x5 +1356x6 +1182x7 + 918x8 + 336x9 + 336x10 +108x11 .
III.

CONCLUSION

procedure

for

chemical

compounds,

the theoretical

In our article, by virtue of the molecular graph structural

conclusion obtained in this article illustrates the promising

analysis and mathematical derivation, we mainly reportthe

prospects of the application for the chemical and pharmacy

generalized degree distance, modified generalized degree

engineering.

distance and their corresponding polynomials of H 3 .As the

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[Vol-2, Issue-2, March-April, 2016]

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