Applied Mathematics and Computation 433 (2022) 127379

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Applied Mathematics and Computation

journal homepage: www.elsevier.com/locate/amc

Novel results on partial hosoya polynomials: An application in

chemistry
Modjtaba Ghorbani a,∗, Mardjan Hakimi-Nezhaad a, Matthias Dehmer b,c,d
a
Department of Mathematics, Faculty of Science, Shahid Rajaee Teacher Training University, Tehran 16785 - 163, I. R. Iran
b
Department of Computer Science, Swiss Distance University of Applied Sciences, Brig, Switzerland
c
Institute for Intelligent Production, Faculty for Management, University of Applied Sciences Upper Austria, Steyr Campus, Austria
d
Department of Biomedical Computer Science and Mechatronics, UMIT, Hall in Tyrol, Austria

a r t i c l e i n f o a b s t r a c t

Article history: This article deal with an investigation of certain properties of partial Hosoya polynomial
Received 18 February 2022 and then computing this new polynomial for some family of well-known graphs. Also, we
Revised 1 July 2022
verify some results concerning the zeros location of this polynomial in a ring shaped re-
Accepted 3 July 2022
gion. In this way, we include not only new results as special cases, but also improve the
results due to Dehmer et al. [12] as a particular case. In continuing, the unique positive
2010 MSC: root of a new version of partial Hosoya polynomial has been evaluated. Finally, we explore
05C50 some functional measures based on the complex zeros of partial Hosoya polynomials and
05C07 then we compute the Pearson correlation between these measures and well-known topo-
logical indices. Our results show that these new measures have a linear correlation with
Keywords:
the Wiener index.
Hosoya polynomial
Automorphism group © 2022 Published by Elsevier Inc.
Partial Hosoya polynomial
Polynomial roots
Topological index

1. Introduction

The research in structural analysis of graphs were studied in recent scientific works such as Rashevsky [36] and Mow-
showitz [30]. The aim of this work is to study several distance-based measures which based on all distances in a graph and
for two vertices u, v ∈ V (G ), their distances is denoted by d (u, v ). The partial Hosoya polynomial or P H-polynomial is the
main subject of this study in which a typical term of P H-polynomial is xd (u,v ) .
The study of graph counting polynomial has a long time history and some of the most important and well-known poly-
nomials are chromatic [15], characteristic [32], independence [26] polynomials Wiener polynomial or Hosoya polynomial
[24], Harary polynomial [23], orbit polynomial [10] and P H-polynomial [13], see [10,12,25] as well as [41]. Finding the roots
of these polynomials such as the characteristic polynomial has been investigated extensively to characterize graph structure,
see [7,8].
Following, Lovász and Pelikán [27], who investigated the largest positive eigenvalue of a tree as a measure of structural
branching [4,35], Dehmer and Ilić [12] focused on the interpretation of the zeros of P H-polynomial as structural graph
measures and the location zeros of Hosoya polynomial for several classes of graphs such as trees and cyclic graphs were

∗
Corresponding author.
E-mail address: mghorbani@sru.ac.ir (M. Ghorbani).

https://doi.org/10.1016/j.amc.2022.127379
0 096-30 03/© 2022 Published by Elsevier Inc.
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

done. In continuing, they established various bounds in a ring shaped region where all zeros of these polynomials lie, see
also [9,16,28,37,45].
Here, we investigate the location of zeros of the modified P H-polynomial [19] of several classes of graphs such as gen-
eralized Petersen graphs and trees. Finally, we evaluate six distance measures (introduced by Dehmer et al. in [13]), based
on complex roots of P H-polynomial for all trees up to 13 vertices and then we calculate a Pearson correlation between
them and well-known topological indices such as Wiener index, Randić index, Balaban index, Zagreb indices, geometric-
arithmetic index and adjacency energy. We find that there is a linear correlation between new measures and the Wiener
index. We proceed as follows. In Section 2, the definitions used in this paper are given and known results needed are stated.
In Section 3, an annulus containing all the zeros of P H-polynomial and modified P H-polynomials of special graph classes in
the complex plane is determined. Finally, in Section 4, the roots of P H-polynomial of all connected graphs of order eight
and all trees of orders 10 and 13, are investigated.

2. Preliminaries

A permutation β on the set of vertices of a graph G is said to be an automorphism whenever uv is an edge of G if

and only if β (u )β (v ) is an edge. The set of all automorphisms of a graph is denoted by Aut (G ). It is well-known that
Aut (G ) form a group under composition. A graph is said to be vertex-transitive if for two vertices u, v ∈ V (G ), there is
an automorphism α ∈ Aut (G ) such that α (u ) = v. In addition, for given vertex u in G, an orbit containing this vertex is
[u] = uAut (G ) = {α (u ) : α ∈ Aut (G )}. The set of all automorphisms of G is denoted by Aut (G ).
The distance between vertices u, v ∈ V (G ) is shown by d (u, v ). The eccentricity of a vertex u and the diameter of a graph
G are defined respectively as

e(u ) = maxv∈V (G ) d (u, v ),

and

d (G ) = max {e(u )}.

u∈V (G )

An r-sphere of a vertex x is equal to r (w ) = {u ∈ V (G ) | d (u, w ) = r, 1 ≤ r ≤ d (G )}. The collection of r-spheres of any graph
partitions the vertex set. In other words, V (G ) = 1 (x ) ∪ 2 (x ) ∪ . . . ∪ d (x ), for each vertex x in V (G ). Let di = |i (u )|. Then
the P H-polynomial of G at vertex u is defined as

Hu (G; x ) = dr xr .
1≤r≤e(u )

Also, the sequence (d1 , d2 , . . . , de(u ) ) is called a dds (degree distance sequence) for vertex u. Two vertices u and v are
said to be Hosoya equivalent or H-equivalent, if the number of vertices at distance i is the same for both u and v, for all
1 ≤ i ≤ d (G ). Clearly, the family of sets of H-equivalent vertices constitutes a partition of the vertices, see [13,18–20].
It is not difficult to see that if two vertices u and v of a graphs G are in the same orbit under the action of automorphism
group on the set of vertices, then dds(u ) = dds(v ) and thus Hu (G; x ) = Hv (G; x ).

Theorem 2.1. If e = uv is a cut-edge of G, then ddsG\e (u ) = ddsG\e (v ).

Proof. Suppose G\e has two components G1 and G2 . It is clear that for a vertex w in G1 , dG (u, w ) = dG1 (u, w ) and if w ∈
V (G2 ), then dG (u, w ) = 1 + dG2 (v, w ). On the other hand, if w ∈ V (G1 ), then dG (v, w ) = 1 + dG1 (u, w ) and for w ∈ V (G2 ) we
have dG (v, w ) = dG2 (v, w ). This means that Hu (G; x ) = Hu (G1 ; x ) + x + xHv (G2 ; x ) and Hv (G; x ) = Hv (G1 ; x ) + x + xHu (G2 ; x ).
Hence, Hu (G1 ; x ) = Hv (G2 ; x ) and equivalently ddsG1 (u ) = ddsG2 (v ) which completes the proof. 

Let u be an arbitrary vertex of graph G. The total distance of u is defined as:


D (u ) = d (u, v ).
v∈V (G )

We recall that a graph G is co-distant if for two arbitrary vertices u, v ∈ V (G ), it holds D(u ) = D(v ). Then a connected
distance-regular graph G is a graph with diameter d (G ) in which there are constants ci , ai , bi such that for all 0 ≤ i ≤ d (G ),
and all vertices u and v at distance i, there are ci at distance i − 1 from u, ai at distance i and bi at distance i + 1.

Example 2.1. Consider the graph G = G4n as depicted in Figure 1. This graph has 4n vertices, where n is the number of
K4 \e’s are two vertex-orbits [u] and [v] both of them are of size 2n. This graph generate an infinite class of graphs with two
orbits of equal sizes. In other words, for each even number 2n (n ≥ 3 ) the graph G has two orbits of sizes 2n. One can see
that
 3 3 2
(3, 2i, 4 j, 3n ) 2 ≤ i, j ≤ 3n
− 1, i ≡ 0, j ≡ 0, n ≡ 0
ddsG (u ) = 2
3 2
,
3
(3, 2i, 4 j ) 2 ≤ i, j ≤ 3n−1
2
,i ≡ 0, j ≡ 0, n ≡ 0

2
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 1. The graph G = G4n .

and
 3 3 2
(3i, 2 j, 32n ) 1 ≤ i, j ≤ 3n
− 1, i ≡ 0, j ≡ 0, n ≡ 0,
ddsG (v ) = 2
3 2
.
3
(3i, 2 j ) 1 ≤ i, j ≤ 3n−1
2
,i ≡ 0, j ≡ 0, n ≡ 0
One can prove that, if n is odd then D(u ) = D(v ). This means that if a graph G is co-distant, then we cannot prove that
it is distance regular, but if G is distance-regular, it is co-distant. One can see that the vertex v is a cut-vertex. By Theorem
2.1, we obtain
⎧ 3n
−3 3n
−1
2 2
⎪
⎪ 3n
2x 2 + 4 xr + 2 xr + 3x n≡0
2
⎪
⎪
⎪
⎨ 3
r =3,r ≡0
3
r =2,r ≡0
Hu (G; x ) = ,
⎪
⎪ 3n−3 3n−1
⎪
⎪  2  2 2
⎪
⎩4 x r
+ 2 xr + 3x n ≡ 0
3 3
r =3,r ≡0 r =2,r ≡0

and
⎧ 3n
−3 3n
−1
2 2
⎪
⎪ 3n
x2 +2 xr + 3 n≡0
2
⎪
⎪ xr
⎪
⎨ 3
r =3,r ≡0
3
r =1,r ≡0
Hv (G; x ) = .
⎪
⎪ 3n−3 3n−1
⎪
⎪  2  2 2
⎪
⎩2 x r
+ 3 xr n ≡ 0
3 3
r =3,r ≡0 r =1,r ≡0

Also, the modified P H-polynomials are

⎧ 3n
−3 3n
2 
⎪
⎪ 3n
1 − 2x 2 − 4 xr − 2
2
xr − 3x
2
n≡0
⎪
⎪
⎪
⎨ 3
r =3,r ≡0
3
r =2,r ≡0
Hu (G; x ) = ,
⎪
⎪ 3n−3 3n−1
⎪
⎪  2  2 2
⎪
⎩1 − 4 x r
− 2 xr − 3x n ≡ 0
3 3
r =3,r ≡0 r =2,r ≡0

and
⎧ 3n
−3 3n
−1
2 2
⎪
⎪ 3n
1−x 2 −2 xr − 3
2
n≡0
⎪
⎪ xr
⎪
⎨ 3
r =3,r ≡0
3
r =1,r ≡0
Hv (G; x ) = .
⎪
⎪ 3n−3 3n−1
⎪
⎪  2  2 2
⎪
⎩1 − 2 x r
− 3 xr n ≡ 0
3 3
r =3,r ≡0 r =1,r ≡0

Example 2.2. Consider the graph H = H3n as depicted in Figure 2. This graph has |V (H )| = 3n vertices and then it has two
vertex-orbits [u] and [v] of sizes 2n and n, respectively. One can see that
 2 2 2
(3, 2i, 4 j, 2n ) 2 ≤ i, j ≤ n − 1, i ≡ 0, j ≡ 0, n ≡ 0,
ddsH (u ) = 2 2
,
2
(3, 2i, 4 j, n ) 2 ≤ i, j ≤ n − 1, i ≡ 0, j ≡ 0, n ≡ 0

3
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 2. The graph H = H3n .

and
 2 2 2
(4i, 2 j, n ) 1 ≤ i, j ≤ n − 1, i ≡ 0, j ≡ 0, n ≡ 0,
ddsH (v ) = 2 2
.
2
(4i, 2 j, 2n ) 1 ≤ i, j ≤ n − 1, i ≡ 0, j ≡ 0, n ≡ 0
One can prove that if n is odd then D(u ) = D(v ) and dds(u ) = dds(v ). Consequently,
⎧ n
−1 n
−1
⎪
⎪2xn + 4 xr + 2 xr + 3x n≡0
2
⎪
⎨ 2 2
r =2,r ≡0 r =2,r ≡0
Hu (H; x ) = n n
,
⎪
⎪
−1 −1 2

⎩x + 4
⎪ xr + 2 xr + 3x n ≡ 0
n
2 2
r =2,r ≡0 r =2,r ≡0

⎧ n
−1 n
−1
⎪
⎪xn + 4 xr + 2 xr n≡0
2
⎪
⎨ 2 2
r =1,r ≡0 r =1,r ≡0
Hv (H; x ) = n n
,
⎪
⎪
−1 −1 2

⎩2x + 4
⎪ xr + 2 n ≡ 0
n
xr
2 2
r =1,r ≡0 r =1,r ≡0

⎧ n
−1 n
−1
⎪
⎪1 − 2xn − 4 xr − 2 xr − 3x n≡0
2
⎪
⎨ 2 2
r =2,r ≡0 r =2,r ≡0
Hu (H; x ) = n n
,
⎪
⎪
−1 −1 2

⎩1 − x − 4
⎪ xr − 2 xr − 3x n ≡ 0
n
2 2
r =2,r ≡0 r =2,r ≡0

and
⎧ n
−1 n
−1
⎪
⎪1 − xn − 4 xr − 2 xr
2
n≡0
⎪
⎨ 2 2
r =1,r ≡0 r =1,r ≡0
Hv (H; x ) = n n
.
⎪
⎪
−1 −1 2

⎩1 − 2x − 4
⎪ xr − 2 n ≡ 0
n
xr
2 2
r =1,r ≡0 r =1,r ≡0

Let T be tree of order n and w a central vertex in T . Let V1 , V2 , . . . , Vr be all vertex-orbits of T . It is not difficult to see
that, for each pair of vertices a, b ∈ Vi (1 ≤ i ≤ r ), we have d (w, a ) = d (w, b) and thus

r  
r
D (w ) = d (w, v ) = |Vi |d (w, vi ),
i=1 v∈Vi i=1

where vi is an arbitrary vertex in Vi . This means that

dds(w ) = (deg(w ), t1 , . . . , t1 , . . . , tr , . . . , tr ), (1)

 
 
|V1 | times |Vr | times

where deg(w ) denotes the degree of vertex w and ti = d (w, vi ), for 1 ≤ i ≤ r. The distance vector given in Eq. (1) exists for
all trees with a central vertex. Hence, we proved the following theorem.

4
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 3. The Petersen graph P (5, 2 ).

Theorem 2.2. Each tree with a central vertex w has a unique P H-polynomial

r
Hw (T ; x ) = |Vi |xd(w,vi ) ,
i=1

where V1 , . . . , Vr are all vertex-orbits of T and vi ∈ Vi is an arbitrary vertex.

3. The roots of P H-Polynomial

Unlike the meaning and properties of graph eigenvalues, the concept of the complex roots of a P H-polynomial is not
yet understood and for this in this section we focus on the zeros of a P H-polynomials in complex plane to investigate the
relationships between zeros of P H-polynomial and the certain structural properties of regarding networks. Let G be a graph
with P H-polynomial Hu (G; x ) at vertex u ∈ V (G ). The modified P H-polynomial is defined as Hu (G; x ) = 1 − Hu (G; x ). Some
properties of H-polynomial is given in [19].
The Petersen graph is a cubic graph of order ten and size fifteen which is vertex-transitive, for more details see Figure 3.
The automorphism group of this graph is isomorphic with the symmetric group on 5 elements and then Hv (G; x ) = 6x2 + 3x
and Hv (G; x ) = 1 − 6x2 − 3x.

Definition 3.1. Let n and k are two integers such that 5 ≤ n and 1 ≤ k ≤ n−1 2
. Then the generalized Petersen graph P (n, k )
is a connected cubic graph with vertex set V (P (n, k )) = {ui , vi | i ∈ Zn } and edge set E (P (n, k )) = {ui ui+1 , ui vi , vi vi+k | i ∈ Zn }.

Coxeter in 1950 [44], introduced the generalized Petersen graph. This class of graphs is commonly used in interconnection
networks. [17] The generalized Petersen graph with parameters n and k, P (n, k ), is vertex-transitive if and only if (n, k ) =
(10, 2 ) or k2 ≡ ±1 mod n, and thus in these cases, it has one H-equivalent class.
Example 3.1. The generalized Petersen graph P (n, 2 ) is an example of a graph with two H-equivalent classes and conse-
quently, two P H-polynomials. Here, we determine all P H-polynomials of P (n, 2 ). At first, consider the generalized Petersen
graph G = P (6, 2 ) as depicted in Figure 4. The automorphism group of graph G = P (6, 2 ) is isomorphic with the dihedral
group D12 on 6 elements with the following presentation:
D12 = x, y : x6 = y2 = 1, y−1 xy = x−1 .
It is not difficult to see that Aut(G ) has two orbits V1 = {v1 , v2 , . . . , v6 } and V2 = {u1 , u2 , . . . , u6 } which are not H-
equivalent and thus
Hui (G; x ) = 2x3 + 6x2 + 3x,
Hvi (G; x ) = x4 + 3x3 + 4x2 + 3x,
where 1 ≤ i ≤ 6. In general, for G = P (n, 2 ) one can see that Aut(G ) ∼
= D2n , (n = 5, 10 and n ≥ 3 ). It is not dificultto see that
the H-equivalent classes compose the orbits of graph, see [17]. They are V1 = {v1 , v2 , . . . , vn } and V2 = {u1 , u2 , . . . , un }. Finally,
for 1 ≤ i ≤ n, if n is odd, then there is an integer k ∈ N such that n = 4k + 1 or n = 4k + 3 and then
⎧ k
⎪
+1 4
⎨4xk+2 + 8 xr + 6 xr + 3x n = 4k + 1, k ≥ 3
Hui (G; x ) = r=5
r=2  ,
⎩2xk+3 + 8  xr + 6 xk+2 +  xr + 3x
⎪ k+1 4
n = 4k + 3, k ≥ 3
r=5 r=2

5
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 4. The generalized Petersen graph P (6, 2 ).

and
⎧ k+1
⎪ 
⎨8 xr + 6x2 + 3x n = 4k + 1, k ≥ 2
Hvi (G; x ) = r=3
k
.
⎪
⎩4xk+2 + 8
+1
xr + 6x2 + 3x n = 4k + 3, k ≥ 1
r=3

Also, if n is even, then

⎧
⎪ 
k 
4
⎨3xk+2 + 7xk+1 + 8 xr + 6 xr + 3x n = 4k, k ≥ 4
Hui (G; x ) = r=5
k
r=2
,
⎪ +1 
4
⎩xk+3 + 5xk+2 + 8 xr + 6 xr + 3x n = 4k + 2, k ≥ 3
r=5 r=2

and
⎧ k
−1
⎪
⎨2xk+2 + 5xk+1 + 7xk + 8 xr + 6x2 + 3x n = 4k, k ≥ 3
Hvi (G; x ) = r=3
.
⎩xk+3 + 3xk+2 + 8  xr + 6(xk+1 + x2 ) + 3x
⎪ k
n = 4k + 2, k ≥ 3
r=3

On the other hand, if n is odd, the modified P H-polynomials of G are

⎧ k
⎪
+1 4
⎨1 − 4xk+2 − 8 xr − 6 xr − 3x n = 4k + 1, k ≥ 3
Hui (G; x ) = r=5
r=2  ,
⎩1 − 2xk+3 − 8  xr − 6 xk+2 +  xr − 3x
⎪ k+1 4
n = 4k + 3, k ≥ 3
r=5 r=2

and
⎧ k
+1
⎪
⎨1 − 8 xr − 6x2 − 3x n = 4k + 1, k ≥ 2
Hvi (G; x ) = r=3
.
⎩1 − 4xk+2 − 8  xr − 6x2 − 3x
⎪ k+1
n = 4k + 3, k ≥ 1
r=3

Also, if n is even, then

⎧
⎪ 
k 
4
⎨1 − 3xk+2 − 7xk+1 − 8 xr − 6 xr − 3x n = 4k, k ≥ 4
Hui (G; x ) = r=5
k
r=2
,
⎪ +1 
4
⎩1 − xk+3 − 5xk+2 − 8 xr − 6 xr − 3x n = 4k + 2, k ≥ 3
r=5 r=2

and
⎧ k
−1
⎪
⎨1 − 2xk+2 − 5xk+1 − 7xk − 8 xr − 6x2 − 3x n = 4k, k ≥ 3
Hvi (G; x ) = r=3
.
⎪ 
k
⎩1 − xk+3 − 3xk+2 − 8 xr − 6(xk+1 + x2 ) − 3x n = 4k + 2, k ≥ 3
r=3

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 5. The generalized broom graph Pn (1, k ).

Definition 3.2. Let Pn be a path on n vertices labelled by v1 , v2 , · · · , vn , where vi and vi+1 are adjacent, (i = 1, 2, · · · , n − 1 ).
Let k and n be positive integers with k < n. A broom graph Pn (1, k ) is a graph of order n consists of a path Pk , together
with (n − k ) pendant vertices all adjacent to the same end vertex of Pk . The generalized broom graph Pn (i, k ) (1 ≤ i ≤ k ) is
a n-vertex tree, obtained by attaching (n − k ) pendent vertices to the vertex vi of Pk , see Figure 5.

In [42,43] it was shown that among all trees with a fixed number of vertices and fixed diameter or fixed number of
pendent vertices, Pn (1, k ) has the minimal energy.

Example 3.2. It holds

k−1

Hu (Pn (1, k ); x ) = (n − k + 1 )x + xr ,
r=2


k
Hui (Pn (1, k ); x ) = x + (n − k )x2 + xr .
r=3

If k is even, then
⎧
⎪
⎪
i
−1 k
−i
⎪
⎪ ( n − k + 1 )xi + 2 xr + xr , 2≤i< k
+ 1,
⎪
⎪ r=1 r= i +1
2
⎨ k
−1
2
Hvi (Pn (1, k ); x ) = (n − k + 1 )x 2k +1 + x 2k + 2 xr , i= k
+ 1,
⎪
⎪
2
⎪
⎪
r=1
⎪
⎪
k
−i i−1
⎩ ( n − k + 1 )xi + 2 xr + xr , i> k
2
+ 1,
r=1 r=k−i+1

and if k is odd, then

⎧ i
−1 k
−i k
⎪
⎨(n − k + 1 )xi+1 + 2 xr + xr , 2≤i< + 1,
2
Hvi (Pn (1, k ); x ) = r=1 r=i+1
k
⎩ ( n − k )xi + 2  xr +  xr ,
⎪ k−i i−1
i≥ 2
+ 1.
r=1 r=k−i+1

On the other hand, the modified P H-polynomials of G are

k−1

Hu (Pn (1, k ); x ) = 1 − (n − k + 1 )x − xr ,
r=2


k
Hui (Pn (1, k ); x ) = 1 − x − (n − k )x2 − xr .
r=3

If k is even, then
⎧
⎪
⎪
i
−1 k
−i
⎪
⎪1 − ( n − k + 1 )xi − 2 xr − xr , 2≤i< k
+ 1,
⎪
⎪ r=1 r=i+1
2
⎨ k
−1
2
Hvi (Pn (1, k ); x ) = 1 − (n − k + 1 )x 2k +1 − x 2k − 2 xr , i= k
+ 1,
⎪
⎪
2
⎪
⎪
r=1
⎪
⎪
k
−i i
−1
⎩1 − (n − k + 1 )xi − 2 xr − xr , i> k
2
+ 1,
r=1 r=k−i+1

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

and if k is odd, then

⎧ i
−1 k
−i k
⎪
⎨1 − (n − k + 1 )xi+1 − 2 xr − xr , 2≤i< + 1,
2
Hvi (Pn (1, k ); x ) = k
r=1
i
r=i+1
k
⎪
⎩1 − (n − k )xi − 2
−i
xr −
−1
xr , i≥ + 1.
2
r=1 r=k−i+1

The P H-polynomials of Pn (i, k ) (2 ≤ i ≤ 2)

k
are


i −i+1
k
Hu j (Pn (i, k ); x ) = x + (n − k + 1 )x2 + 2 xr + xr , ( 1 ≤ j ≤ n − k ).
r=3 r=i+1

and if k is even, then

⎧
⎪
⎪ 
j−1 k
−j
1≤ j≤ 2i ,
2
i≡0
⎪
⎪ (n − k + 1 )xi− j+1 + 2 xr + xr , ,
⎪
2
1≤ j≤ i+1
⎪
⎪
r=1 r= j 2 , i≡0
⎪
⎪ r=i− j+1
⎪
⎪ 
j−1 k−j
⎪ i 2
2 < j<i, i≡0
⎪
⎪ ( n − k + 2 )x i− j+1
+2 xr + xr , ,
⎪
⎪
i+1
2 < j<i,
2
i≡0
⎪
⎪
r=1
r=i− j+1
r= j
⎪
⎪
⎪
⎪ 
j−1 k−j

⎨ ( n − k + 2 )x
⎪ +1
j−i
+2 xr + xr , i < j ≤ 2k ,
r=1 r= j
Hv j (Pn (i, k ); x ) = r= j−i+1
⎪
⎪  r k
j−1 −j
⎪
⎪ ( n − k + 2 )x + 2 x + xr , i = j,
⎪
⎪
⎪
⎪
r=2 r= j
⎪
⎪(n − k + 2 )x j−i+1 + 2 k −j 
j−1 k+i 2
⎪
k
2 < j< 2 , i≡0
⎪
⎪ xr + xr , ,
⎪
2
k+i+1
⎪
k
r=1 r=k− j+1 2 < j< 2 , i≡0
⎪
⎪ r= j−i+1
⎪
⎪ k−j 
⎪
⎪
j−1 k+i
2 ≤ j≤k,
2
i≡0
⎪ ( n − k + 1 )x
⎪
j−i +1
+2 xr + xr , 2 ,
⎩ r=1 r=k− j+1
k+i
2 ≤ j≤k, i≡0
r= j−i+1

and if k is odd, then

⎧
⎪
⎪ 
j−1 k−j
1≤ j≤ 2i , i≡0
2

⎪
⎪ (n − k + 1 )xi− j+1 + 2 xr + xr , ,
⎪
2
1≤ j≤ i+1
⎪
⎪ r=1 r= j 2 , i≡0
⎪
⎪ r=i− j+1
⎪
⎪ 
j−1 k
−j
⎪ i 2
2 < j≤i, i≡0
⎪
⎪ ( n − k + 2 )x i− j+1
+2 xr + xr , ,
⎪
⎪ i+1
2 < j≤i,
2
i≡0
⎪
⎪
r=1
r=i− j+1
r= j
⎪
⎨ 
j−1 k
−j
Hv j (Pn (i, k ); x ) = (n − k + 2 )x
j−i+1 k+1
+2 xr + xr , i< j≤ 2
,
⎪
⎪ r=1 r= j
⎪
⎪
r= j−i+1
⎪
⎪ k−j 
j−1 k+1 k+i−1 2
⎪
⎪ ( n − k + 2 )x j−i+1 + 2 xr + xr , 2 < j≤ 2 , i≡0
,
⎪
⎪ k+1 k+i
2

⎪
⎪
r=1 r=k− j+1 2 < j< 2 , i≡0
⎪
⎪
r= j−i+1
⎪
⎪  r 
j−1 k+i−1
2 < j≤k, i≡0
2
⎪
⎪ ( n − k + 1 )x j−i +1
+2 x + xr , .
⎪
⎩ r=1k− j r=k− j+1
k+i
2 ≤ j≤k, i≡0
2

r= j−i+1

Also, the modified P H-polynomials of Pn (i, k ) (2 ≤ i ≤ 2)

k
are


i −i+1
k
Hu j (Pn (i, k ); x ) = 1 − x − (n − k + 1 )x2 − 2 xr − xr , ( 1 ≤ j ≤ n − k ),
r=3 r=i+1

8
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 6. The double star graph Sn,m .

and if k is even, then

⎧
⎪
⎪  r
j−1 k
−j
1≤ j≤ 2i ,
2
i≡0
⎪
⎪1 − (n − k + 1 )xi− j+1 − 2 x − xr , ,
⎪
2
1≤ j≤ i+1
⎪
⎪
r=1 r= j 2 , i≡0
⎪
⎪ r=i− j+1
⎪
⎪ 
j−1 k−j
⎪ i 2
2 < j<i, i≡0
⎪
⎪1 − ( n − k + 2 )x i− j+1
−2 xr − xr , ,
⎪
⎪
i+1
2 < j<i,
2
i≡0
⎪
⎪
r=1
r=i− j+1
r= j
⎪
⎪
⎪
⎪ 
j−1 k−j

⎨1 − (n − k + 2 )x
⎪ +1
j−i
−2 xr − xr , i < j ≤ 2k ,
r=1 r= j
Hv j (Pn (i, k ); x ) = r= j−i+1
⎪
⎪  r k
j−1 −j
⎪
⎪1 − ( n − k + 2 )x − 2 x − x, r
i = j,
⎪
⎪
⎪
⎪
r=2 r= j
⎪
⎪1 − (n − k + 2 )x j−i+1 − 2 k −j 
j−1 k+i 2
⎪
k
2 < j< 2 , i≡0
⎪
⎪ xr − xr , ,
⎪
2
k+i+1
⎪
k
r=1 r=k− j+1 2 < j< 2 , i≡0
⎪
⎪ r= j−i+1
⎪
⎪ k−j 
⎪
⎪1 − (n − k + 1 )x j−i+1 − 2 xr −
j−1
xr ,
k+i
2 ≤ j≤k,
2
i≡0
,
⎪
⎪ 2
⎩ r=1 r=k− j+1
k+i
2 ≤ j≤k, i≡0
r= j−i+1

and if k is odd, then

⎧
⎪
⎪  r
j−1 k −j
1≤ j≤ 2i , i≡0
2

⎪
⎪1 − (n − k + 1 )xi− j+1 − 2 x − xr , ,
⎪
2
⎪
⎪ r=1 r = jr  = i − j+1 1≤ j≤ i+1
2 , i≡0
⎪
⎪ 
j−1 k
−j 2
⎪
i
2 < j≤i, i≡0
⎪
⎪1 − (n − k + 2 )xi− j+1 − 2 xr − xr , ,
⎪
2
⎪
i+1
2 < j≤i, i≡0
⎪
⎪
r=1
r=i− j+1
r= j
⎪
⎪
⎨ 
j−1 k
−j
1 − ( n − k + 2 )x j−i+1
−2 xr − xr , i< j≤ k+1
,
Hv j (Pn (i, k ); x ) = r=1 r= j
2
⎪
⎪ r= j−i+1
⎪
⎪ k−j 
⎪
⎪1 − ( n − k + 2 )x +1
−2 xr −
j−1
xr ,
k+1 k+i−1
2 < j≤ 2 , i≡0
2

,
⎪
⎪
j−i
2
⎪
⎪ r=1 r= k − j+1
k+1 k+i
2 < j< 2 , i≡0
⎪
⎪ r= j−i+1
⎪
⎪
⎪1 − (n − k + 1 )x j−i+1 − 2 k −j 
j−1 k+i−1 2
2 < j≤k, i≡0
⎪
⎪ xr − xr , .
⎪
⎩ r=1 r=k− j+1
k+i
2 ≤ j≤k, i≡0
2

r= j−i+1

Example 3.3. Consider the double star graph Sn,m as depicted in Figure 6. One can easily see that all networks can be
decomposed to the disjoint-edge union of Sn,m ’s, for some m, n ∈ N. Hence, it holds
Hu (Sn,m ; x ) = mx2 + (n + 1 )x,
and
Hv (Sn,m ; x ) = nx2 + (m + 1 )x.
Also, we yield
Hui (Sn,m ; x ) = mx3 + nx2 + x, 1 ≤ i ≤ n,
and
Hvi (Sn,m ; x ) = nx3 + mx2 + x, 1 ≤ i ≤ m.

9
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

In the case that m = n, two vertices ui ’s and vi ’s are similar and thus

Hu (Sn,m ; x ) = 1 − mx2 − (n + 1 )x,

and

Hv (Sn,m ; x ) = 1 − nx2 − (m + 1 )x.

Also, we yield

Hui (Sn,m ; x ) = 1 − mx3 − nx2 − x, 1 ≤ i ≤ n,

and

Hvi (Sn,m ; x ) = 1 − nx3 − mx2 − x, 1 ≤ i ≤ m.

Theorem 3.3. If G ∼
= K2 , then δ (G ) ∈ (0, 1 ).

Proof. For the vertex u ∈ V (G ), suppose e(u ) > 1. Then Hu (G; 0 ) = 1 > 0 and Hu (G; 1 ) = 1 − (a1 + a2 + · · · + ae(u ) ). If e(u ) >
1, then Hu (G; 1 ) < 0 and hence, by Descarte’s rule of sign and Mean Value Theorem, the positive root of Hu (G; x ) is unique
and lies in (0,1). 

The set K (a, r ) = {z ∈ C : |z − a| ≤ r} is called as closed disk with central point a and radius r and an open disk is
(a, r ) = {z ∈ C : |z − a| < r}.
K

√ 3.4. [12] All roots of a complex polynomial f (z ) = cn z + cn−1 z 0 n n−1 = 0 lie in K (0, α ), where α =
Theorem n n−1 + · · · + c , c c

1+μ (μ−1 )2 +4M cn −cn−1 cn− j −cn− j−1

2 + 2 , and where μ = | cn | , M = max1≤ j≤n | cn | and c −1 = 0 .
√
Corollary 3.5. The interval K (0, 1 + 2 ) includes the zeros of P H-polynomial Hvi (Pn ; x ).

Proof. By using Theorem 3.4, there is a closed disk containing the zeros of
i−1
 n−i

Hvi (Pn ; x ) = Hvn−i+1 (Pn ; x ) = 2 xr + xr .
r=1 r=i

Three cases hold:

1) If i = 1, then clearly all roots are in K (0, 1 ).

2) If 2 ≤ i ≤ n2 − 1, then Hvi (Pn ; x ) = 2x + 2x2 + · · · + 2xi−1 + xi + · · · + xn−i and Theorem 3.4 yields that

|an−i − an−i−1 | 1−1

μ= =| | = 0,
an−i 1
and
an−i− j − an−i− j−1 a − a0 2
M = max | |=| 1 | = = 2.
1≤ j≤n−i an−i an−i 1
√
(0−1 )2 +4(2 )
Hence, all zeros lie in K (0, 1+0
2 + 2 ) or K (0, 2 ).
|a n −a n −1 | √
a1 −a0 (1−1 )2 +4(2 )
3) For i = n
2, μ= 2
an
2
= | 1−2
1 | = 1 and M = | an | = 2. Again all zero’s of Hvi (Pn ; x ) are in K (0, 1+1
2 + 2 )=
√ 2 2
K ( 0, 1 + 2 ).

Here, we give a better bound than the bound given in Corollary 3.5.
i−1 n−i
Theorem 3.6. Suppose Hvi (Pn ; x ) = 2 r=1 xr + r=i xr . Then the following cases hold:
 −1 r (0, 1 ).
1) If i = 1, then Hv1 (Pn ; x ) = nr=1 x and all zeros of Hv1 (Pn ; x ) are in K
√
2) If 2 ≤ i ≤ 2 − 1, then all zeros of Hvi (Pn ; x ) are in Kˆ (0, 2 ).
n

3) Suppose i = n , then Kˆ (0, 2 ) contains all zeros of Hv n (Pn ; x ).

2
2

Proof.
n−1
1) If i = 1, then Hv1 (Pn ; x ) = r=1 xr and K (0, 1 ) contains the roots of Hv1 .

10
 M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

√
2) 2 ≤ i ≤ n
2 − 1. Suppose F (x ) = (1 − x )Hvi (Pn ; x ) and we claim that F has no root in K (0, 2 )c . Let |x| > 1, then

|F (x )| = |2x + 2x2 + · · · + 2xi−1 + xi + xi+1 +

· · · + xn−i − 2x2 − 2x3 − · · · − 2xi − xi+1 − · · · − xn−i − xn−i+1 |
= |2x − xi − xn−i+1 | ≥ |x|{|x|n−i − |x|i−1 − 2}.
n
Since 2 ≤ i ≤ 2 − 1, we have n ≥ 2i + 2 and thus n − i ≥ i + 2, and

|F (x )| ≥ |x|{|x|n−i − |x|i−1 − 2}
≥ |x|{|x|i+2 − |x|i−1 − 2}
≥ |x|{|x|4 − |x| − 2} > |x|{|x|4 − |x|2 − 2}.
Put S(|x| ) = |x|4 − |x|2 − 2. It is clear that |F (x )| > 0 if S(|x| ) ≥ 0. On the other hand, the roots of S(|x| ) are |x|2 = 1+3 2 or
√ √
S(|x| ) are |x|2 = 1−3 and thus | x | 2 = 2. Hence, |S (|x| ) ≥ 0 if |x| ≥ 2. Thus, |F (x )| > 0 if |x| ≥ 2. Also, all zeros for each
2 √
|x| <√1 are in opened disk K(0, 2 ). Since all roots of Hvi are also the roots of F , we conclude that all roots of Hvi are in
(0, 2 ).
K
n n
3) i = n2 and Hvi (Pn ; x ) = x 2 + 2x 2 −1 + · · · + 2x2 + 2x. Let F (x ) = (1 − x )Hvi (Pn ; x ), and thus

|F (x )| = | − x 2 +1 − x 2 + 2x| ≥ |x|{|x| 2 − |x| 2 −1 − 2}.

n n n n

For n ≥ 6, we have
|x| 2 − |x| 2 −1 − 2 ≥ |x|3 − |x|2 − 2 = |x|(|x|2 − |x| ) − 2 > |x|2 − |x| − 2,
n n

Put S(|x| ) = |x|2 − |x| − 2 and thus |F (x )| > 0 if S(|x| ) ≥ 0. The root of S(|x| ) is 1+3
2 = 2. Hence |F (x )| > 0 if |x| ≥ 2 which
yields that for each root z of F (x ), we have z ∈ K (0, 2 ) and the assertion follows.
Now, suppose
n

Hu (Cn ; x ) = x 2 + 2 xr ,
1≤r≤ n2 −1

c n −c n −1 c n − j −c n − j−1
and n is even. Then, by using Theorem 3.4, we have μ = | 2 c n 2 | = | 1−2
1 | = 1 and M = max1≤ j≤ n2 |
2
cn
2
| = | c1c−c
n
0
|=
√ 2 2 2
| 2−1
1 | = 2. Hence, K (0, 1 + 2 ) includes all roots of Hu (Cn ; x ). 

By using the method of Theorem 3.6, we can improve the upper bound for graph Cn .
n  (0, 2 ).
Theorem 3.7. Let h(z ) = z 2 + 2 1≤r≤ n −1 zr , where n is even. For n = 4 all roots of h lie in K (0, 2 ) and for n ≥ 6 in K
2

Proof. Similar to proof of Theorem 3.6, suppose F (z ) = (1 − z )h(z ) and |z| > 1. Two cases hold:
n n
Case 1) Let n = 4. It follows that |F (z )| ≥ |z|{|z 2 | − |z 2 −1 | − 2}. If S(|z| ) = |z|2 − |z| − 2, we yield |F (z )| > 0, when |z| > 2 and we
are done.
Case 2) Let n ≥ 6. One can see that
|z| 2 − |z| 2 −1 > |z| 2 −1 − |z| 2 −2 > · · · > |z|3 − |z|2 > |z|2 − |z|,
n n n n

n n
(0, 2 ).
If |z| ≥ 2, then |z| 2 − |z| 2 −1 − 2 > |z|2 − |z| − 2 ≥ 0 which yields that for n ≥ 6 all zeros lie in K


Theorem 3.8. Let fn (z ) = 1 − h(z ).

1) The real root fn in (0,1) is unique.
2) Suppose {δn } indicates the unique positive zero of fn . Then
1
lim δn = .
n→∞ 3

Proof.
1) By Mean Value Theorem, it is clear that fn has a root in (0,1).
2) If δn denotes to the positive root of fn , then
n n
2 −1
 
2
n n
f n (z ) = 1 − (x + 2 2 z )=1+z −2
r 2 zr .
r=1 r=1

11
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

n n
The positive roots of two functions fn and gn in (0,1) are the same, where gn (z ) = z 2 +1 + z 2 − 3z + 1. It is well- known
 n2 n
zr = z(11−z
2) n n n n
that r=1 −z and fn (z ) = 0 yields that (1 − z )(1 + z 2 ) − 2z(1 − x 2 ) = 0, or equivalently, 1 + z 2 − z − z 2 +1 − 2z +
n n n
2z 2 +1 = 0. This yields that z 2 +1 + z 2 = 3z − 1. The polynomial fn (z ) has no real zero in (0, 13 ), since 3z − 1 < 0 for 0 < z <
3 . It follows that for each z ∈ (0, 3 ), then f n (z ) > 0. On the other hand, f n (1 ) < 0 and consequently f n has a zero in [ 3 , 1 ).
1 1 1

Finally, for a given  > 0, let N = 2[logδ2 ] + 2. Then for n ≥ N, it holds that
n

n n n N [logδ2 ]+1 
δn2 +1 + δn2 ≤ 2δn2 ≤ 2δn2 = 2(δn n
) < 2( ) =  .
2


Theorem 3.9. The polynomial gn,k (z ) = −zn−k − kz + 1, where 1 ≤ k ≤ n, has a unique positive zero in ( k+1
1
, √
n−k
1
). Also,the
k+1
1
sequence of positive roots of gn,k tends to k
, if n is sufficiently large.
1
Proof. Again Descarte’s rule of signs yields that gn,k has a unique zero in (0,1). For n − k = 1, this zero is 1+k
. Let n − k > 1,
then

−(1 + k )z + 1 < −zn−k − kz + 1 < −(1 + k )zn−k + 1. (2)

If for z = 1
1+k
, then 0 < −zn−k − kz + 1 and if z = √
n−k
1
then −zn−k − kz + 1 < 0. Denote the positive root of gn,k by zn,k .
1+k
Then
n−k
−zn,k − kzn,k + 1 = 0,
or equivalently
n−k
zn,k = 1 − kzn,k .
n−k
Since zn,k ∈ (0, 1 ), we obtain limn→∞ zn,k = 0. 

Corollary 3.10. Hv∗i (Pn (1, k ); z ), where i < k

2 + 1, has a unique zero in

1 1
( , √ ).
k + 1 n−k k + 1
1
In addition, if n is sufficiently large, then this root tends to k
.

Theorem 3.11. Hv∗i (Pn (1, k ); z ), where (1 ≤ i ≤ k ), has a unique zero in

1 1
( , √ ).
n − 1 k−i n − 1

Proof. By Example 3.2,

i−1
 k−i

Hv∗i (Pn (1, k ); z ) = 1 − (n − k + 1 )zi − 2 zr − zr .
r=1 r=i+1

H∗ vi has a unique zero in (0,1). For all z ∈ (0, 1 ), z > z

Clearly, m n−i or equivalently −zm < −zn−i , where 1 ≤ m < n − i. Thus

Hv∗i (Pn (1, k ); z ) < 1 − ((i − 1 )(2 ) + (n − k + 1 ) + (k − i − i − 1 + 1 ))zk−i ,

= 1 − (2i − 2 + n − k + 1 + k − 2i )zk−i = 1 − (n − 1 )zk−i .

If z = 1
√
k−i
, then Hv∗i (Pn (1, k ); z ) < 0. On the other hand, for z = 1
n−1 , we obtain Hv∗i (Pn (1, k ); z ) > 0 and we are done. 
n−1

Corollary 3.12. If zn,k,i indicates the positive root of Hv∗i (Pn (1, k ); z ) = 0, where (1 ≤ i ≤ k ), then zn,k,i tends to zero, from right,
if n is sufficiently large.
k
Theorem 3.13. If i = 2 + 1, then
k
2 −1

k k
Hvi (Pn (1, k ); z ) = 1 − (n − k + 1 )z
∗ 2 +1 −z −2
2 zr ,
r=1

In addition, Hv∗i (Pn (1, k )), has a unique zero in ( n1 , 1

).
( 2k +1√
)n

12
M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

k
Proof. If z ∈ (0, 1 ), then z 2 +1 < zm , for 1 ≤ m < k
2 + 1 and thus
k k k
Hv∗i (Pn (1, k ); z ) = 1 − [2(z + z2 + · · · + z 2 −1 ) + z 2 + (n − k + 1 )z 2 +1 ]
k
> 1 − [2( − 1 ) + 1 + n − k + 1]x
2
= 1 − [k − 2 + 1 + n − k + 1]z = 1 − nz.

Hence for z = 1
n, we obtain Hv∗i (Pn (1, k ); z ) > 0. Similarly, one can prove that
k k k
Hv∗i (Pn (1, k ); z ) = 1 − [2(z + z2 + · · · + z 2 −1 ) + z 2 + (n − k + 1 )z 2 +1 ]
k k
< 1 − [2( − 1 ) + 1 + n − k + 1]z 2 +1
2
k k
= 1 − [k − 2 + 1 + n − k + 1]z 2 +1 = 1 − nz 2 +1 .

Hence for z = 1
, it holds Hv∗i (Pn (1, k ); z ) < 0 and so Hv∗i (Pn (1, k ); z ) has a positive root on interval ( n1 , 1
). 
( 2k +1√
)n ( 2k +1√
)n

Corollary 3.14. The positive root of Hv∗i (Pn (1, k ); z ), i = k

2 + 1, tends to 0, if n is sufficiently large.

k
Theorem 3.15. If i > 2 + 1, then
k−i
 i−1

Hv∗i (Pn (1, k ); z ) = 1 − (n − k + 1 )zi − 2 zr − zr ,
r=1 r=k−i+1

Also, it has a unique root in ( 1n , √i1 ).

n

Proof. Similar to the last cases, for all z ∈ (0, 1 ), zi < zm (1 ≤ m < i) and thus

Hv∗i (Pn (1, k ); z ) = 1 − [2(z + z2 + · · · + zk−i ) + (zk−i+1 + · · · + zi−1 ) + (n − k + 1 )zi ]

< 1 − [2(k − i ) + (2i − k − 1 ) + (n − k + 1 )]zi = 1 − nzi .

So, for z = 1
i ,
√ we obtain Hv∗i (Pn (1, k ); z ) < 0. On the other hand,
n

Hv∗i (Pn (1, k ); z ) > 1 − [2(k − i ) + (2i − k − 1 ) + (n − k + 1 )]z = 1 − nz,

and thus for z = 1

n, we have Hv∗i (Pn (1, k ); z ) > 0. This completes the proof. 

Corollary 3.16. The positive root of Hv∗i (Pn (1, k ); z ), i > k

2 + 1, tends to 0, if n is sufficiently large.

4. Numerical results

In this section, we use trees classes Ti , 9 ≤ i ≤ 13, containing all non-isomorphic trees on i vertices. These classes of
graph classes are generated by package Nauty [29] the graph measures are implemented in R, see [6]. The reason that we
considered the trees is that they play a significant role in chemistry, bioinformatics and computer science, see [2].
The analysis of our results shows among all trees up to 13 vertices with diameter three, the broom graph Pn (1, k ),
depicted in Figure 5, has the maximum absolute value of real part Re(z ), where a complex number z is of from z = Re(z ) +
iIm(z ). Finally, we investigate that there are 89 trees up to 11 vertices that i is a zero of P H-polynomial.
The P H-polynomial roots of all connected graphs of order 8 are shown in Figure 7. Also, in Figures 8 and 9, the roots of
P H-polynomials of all trees of orders 10 and 13, are shown, respectively.

4.1. Application in chemistry

A topological index is a molecular descriptor based on the molecular graph of a chemical compound, and a graph in-
variant for the prediction of substance properties from chemical structures. It is used in the development of quantita-
tive structure-activity relationships (QSARs) for correlating between, for example, biological activity or other properties of
molecules and their chemical structures. In a molecular graph, atoms are represented by vertices, and the bonds by edges.
Suppose G is the class of all connected graphs. The function η : G → R+ is a topological index if G, H ∈ G are isomorphic
yields to η (G ) = η (H ). A topological index can be easily calculated from the molecular graphs, and do not depend on the
way the graph is depicted or labeled.
We can represent the connections between the atoms by different kinds of matrices such as distance or adjacency matri-
ces to derive a special number known as topological index [3,5]. The Hosoya index is the first topological index recognized

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 7. The PH-polynomial roots of all connected graphs of order 8.

Fig. 8. The PH-polynomial roots of trees of order 10.

in chemical graph theory, see [33]. Other examples include the Wiener index, Randić molecular connectivity index, Bala-
ban index, Zagreb indices and geometric-arithmetic index, see [1,22,34,38–40]. All of them are defined in Table 1. In [11,13],
Dehmer et al. introduced six new measures and they are also given in Table 1.
Consider all isomers of heptane as given in Figure 10. The Pearson correlation between six measures Mi ’s, HSi ’s and
well-known topological indices toghther with adjacency energy are given in Table 2.
Also, for all measures of octane, as depicted in Figure 11, the Pearson correlation between these six measures and topo-
logical indices are reported is Table 3.
Also, the values of some topological indices of octane isomers are reported in Table 3, see [31]. Our results show that
there is a correlation more than 0.85 between Mi ’s measures and the acentric factor of octane isomers but the correlation
between acentric factor and HSi ’s measures are quite low, see Table 4. The Pearson correlations between AcentFac of C4 − C12
isomers with Mi ’s and HSi ’s are reported in Table 5. Also, a systematic search for degeneracy was performed for various types
of graphs such as trees up to 17 vertices and octane isomers and no degeneracies were found. On the other hand, Dehmer

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 9. The PH-polynomial roots of trees of order 13.

Table 1
The well-known topological indices and six new measures.

Name of index Definition

1 
Wiener

2 u,v∈V (G ) d (u, v )
First Zagreb deg(v )2
v∈V (G )
Second Zagreb deg(u ) deg(v )
u v ∈ E ( G )
Randić uv∈E ( G )
√ 1
deg(u ) deg(v )
n
Energy i=1 | λ i ( G√) |
 2 deg(u )·deg(v )
Geometric-Arithmetic uv∈E (G ) deg(u )+deg(v )

Balaban m
m−n+2 uv∈E ( G )
√ 1 , n = |V (G )|, m = |E (G )|
 D(u )·D(v )  
M1 ( G ) |z1v1 | +|z2v1 | + · · · + |zkv11 | + |z1v2| + |z2v2 | + · · · + |zkv12 |
+ · · · + |z1 | + |z2 | + · · · + |zk |
vn vn vn
 n
M2 ( G ) |z1v1 | + |z2v1 | + · · · + |zkv11 | + |z1v2 | + |z2v2 | + · · · + |zkv12 |

+ · · · + |z1vn | + |z2vn | + · · · + |zkvn |
 v1   nv1 
M3 ( G ) |z1 | + |z2v1 | + · · · + |zkv11 | log |z1 | + |z2 | + · · · + |zk1 | 
v1 v1

+ |z1v2 | + |z2v2 | + · · · + |zkv2 | log |z1v2 | + |z2v2 | + · · · + |zkv2 |

 1   1
+ · · · + |z1vn | + · · · + |zkvn | log |z1vn | + · · · + |zkvn |
 v1 n   v2 n 
HS1 (G ) λ1 |z1 | +|z2 | + · · · + |zk1 | + λ2 |z1 | + |z2 | + · · · + |zkv12 |
v1 v1 v2

+ · · · + λn | z 1 | + | z 2 | + · · · + | z k |
vn vn vn
 n

HS2 (G ) λ1 |z1v1 | + |z2v1 | + · · · + |zkv11 | + λ2 |z1v2 | + |z2v2 | + · · · + |zkv12 |


+ · · · + λn |z1vn | + |z2vn | + · · · + |zkvn |
 v1   nv1 
HS3 (G ) λ1 |z1 | + |z2v1 | + · · · + |zkv11 | log
 |z1 | + |z2v1 | + · · · + |zkv11 | 
+λ2 |z1v2 | + |z2v2 | + · · · + |zkv2 | log |z1v2 | + |z2v2 | + · · · + |zkv2 |
 1   1
+ · · · + λn |z1vn | + · · · + |zkvn | log |z1vn | + · · · + |zkvn |
n n

Table 2
The measures of Mi ’s and HSi ’s of heptane isomers.

Num AcentFac M1 M2 M3 HS1 HS2 HS3

1 0.350 29.18 14.16 61.5 −0.75 −0.11 −3.45

2 0.328 23.91 12.85 43.3 0.78 0.13 3.37
3 0.320 25.41 13.31 47.54 0.49 0.14 1.52
4 0.309 14.24 9.9 15.21 −1.17 −0.55 −1.86
5 0.287 19.29 11.19 31.71 6.79 2.51 16.53
6 0.296 16.03 10.37 21.03 −1.83 −0.8 −3.31
7 0.302 15.4 10.16 19.05 3.83 1.69 7.14
8 0.268 18.94 11.31 29.07 0.47 0.09 1.91
9 0.250 9.81 8.24 5.11 1.66 0.65 3.56

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 10. All heptane isomers.

Table 3
The measures of Mi ’s and HSi ’s of octane isomers.

Num AcentFac S M1 M2 M3 HS1 HS2 HS3

1 0.40 111 40.68 17.97 96.30 −0.34 −0.07 −1.31

2 0.38 109.84 32.65 15.96 68.47 1.91 0.36 7.85
3 0.37 111.26 34.24 16.42 73.27 0.54 0.21 1.04
4 0.37 109.32 32.74 16.04 68.20 −3.00 −0.84 −9.36
5 0.35 108.02 28.15 14.92 51.99 −1.04 −0.22 −3.93
6 0.34 106.98 28.61 15.02 53.75 −1.15 −0.36 −3.20
7 0.36 105.72 24.60 13.95 40.66 1.99 0.61 5.70
8 0.34 106.59 30.14 15.52 57.77 0.00 0.00 0.00
9 0.34 103.42 29.74 15.23 58.35 0.18 −0.10 2.01
10 0.32 104.74 32.82 16.18 67.13 0.22 0.05 0.73
11 0.36 109.43 27.81 14.84 50.79 0.68 0.23 1.77
12 0.26 93.06 9.59 8.76 2.54 0.64 0.29 1.13
13 0.32 102.39 16.27 11.20 18.20 −3.44 −1.43 −6.92
14 0.30 101.31 19.91 12.19 29.84 5.11 1.77 13.24
15 0.30 104.09 17.81 11.65 22.58 4.97 2.17 9.63
16 0.29 102.06 18.97 12.00 26.36 −2.45 −0.85 −6.24
17 0.31 101.48 16.27 11.30 17.50 0.39 0.07 1.49
18 0.33 106.06 15.45 10.98 15.69 −1.14 −0.61 −1.38

Table 4
The Pearson correlations between AcentFac, S and octane isomers
with Mi ’s and HSi ’s.

M1 M2 M3 HS1 HS2 HS3

Measure

AcentFac 0.86 0.86 0.85 −0.16 −0.17 −0.13

S 0.82 0.83 0.80 −0.13 −0.12 −0.14

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 11. All octan isomers.

et al. in [14] showed that all Mi ’s measures discriminate the trees up to 17 vertices uniquely. This means that Mi ’s measures
produce highly unique results on trees and octane isomers.
Two Figures 12, 13, show also correlations between acentric factors and entropy of octane isomers with these topological
indices.
For a graph G with n vertices, and with adjacency matrix A, the roots of characteristic polynomial χ (G, λ ) = det(λI − A )
are called the eigenvalues of G. If λ1 , . . . , λn are all eigenvalues of graph G (more precisely the eigenvalues of A), then the

quantity E (G ) = ni=1 |λi | is called the energy of the graph G, see [21].

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Table 5
The Pearson correlations between AcentFac of C4 − C12 isomers
with Mi ’s and HSi ’s.

M1 M2 M3 HS1 HS2 HS3

Name

C4 1 1 1 1 1 −1
C5 0.99 0.97 1 −0.29 0.09 −0.47
C6 0.70 0.73 0.68 −0.48 −0.45 −0.51
C7 0.80 0.81 0.79 −0.30 −0.27 −0.34
C8 0.86 0.86 0.85 −0.16 −0.17 −0.13
C9 0.75 0.74 0.77 −0.16 −0.19 −0.12
C10 0.76 0.75 0.77 0.005 −0.06 0.06
C11 0.69 0.69 0.69 −0.05 −0.04 −0.05
C12 0.66 0.66 0.66 −0.08 −0.09 −0.07

Table 6
The Pearson correlations between M1 and topological indices. Ex-
haustively generated sets of non-isomorphic trees. |T9 | = 47, |T10 | =
106, |T11 | = 235, |T12 | = 551, |T13 | = 1301.

M1 (T9 ) M1 (T10 ) M1 (T11 ) M1 (T12 ) M1 (T13 )

Measure

Wiener 0.69 0.69 0.69 0.70 0.71

Z1 −0.51 −0.48 −0.45 −0.45 −0.44
Z2 −0.60 −0.58 −0.57 −0.56 −0.55
Randić 0.54 0.53 0.50 0.50 0.48
GA 0.52 0.50 0.47 0.47 0.46
Balaban −0.63 −0.63 −0.63 −0.64 −0.65
Energy 0.52 0.50 0.47 0.47 0.46

Table 7
The Pearson correlations between M2 and topological indices. Ex-
haustively generated sets of non-isomorphic trees. |T9 | = 47, |T10 | =
106, |T11 | = 235, |T12 | = 551, |T13 | = 1301.

M2 (T9 ) M2 (T10 ) M2 (T11 ) M2 (T12 ) M2 (T13 )

Measure

Wiener 0.71 0.70 0.70 0.70 0.71

Z1 −0.62 −0.57 −0.52 −0.50 −0.48
Z2 −0.67 −0.64 −0.61 −0.60 −0.59
Randić 0.63 0.60 0.55 0.54 0.51
GA 0.61 0.57 0.53 0.52 0.49
Balaban −0.70 −0.68 −0.67 −0.67 −0.67
Energy 0.60 0.57 0.52 0.51 0.49

Table 8
The Pearson correlations between M3 and topological indices. Ex-
haustively generated sets of non-isomorphic trees. |T9 | = 47, |T10 | =
106, |T11 | = 235, |T12 | = 551, |T13 | = 1301.

M3 (T9 ) M3 (T10 ) M3 (T11 ) M3 (T12 ) M3 (T13 )

Measure

Wiener 0.65 0.66 0.68 0.69 0.70

Z1 −0.41 −0.40 −0.39 −0.41 −0.41
Z2 −0.53 −0.53 −0.52 −0.53 −0.53
Randić 0.46 0.46 0.45 0.47 0.46
GA 0.43 0.43 0.43 0.44 0.43
Balaban −0.56 −0.58 −0.59 −0.61 −0.63
Energy 0.44 0.44 0.43 0.44 0.43

Here, we compute the correlation between these six measures and topological indices of all tree with of at least 9 and
at most 13 vertices. Finding presented in this section gives that the correlation between Mi ’s, HSi ’s and topological indices
except the Wiener index are low, see Tables 6–11. This means that Mi ’s and HSi ’s as new measures can be employed to
predict certain physico-chemical properties of molecules. The causes that we choosed these molecular measuress is that
for example, the Wiener index, the oldest topological index, is frequently employed in various QSAR investigations and

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 12. The Pearson correlations between acentric factor of octane and six distance-based measures.

the Balaban descriptor is one whose degeneracy is smallest among distance-based indices. Also, it is shown that for certain
physiochemical properties, the predictive power of the GA index is somewhat better than the predictive power of the Randi’c
connectivity index.

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Fig. 13. The Pearson correlations between entropy of octane and six distance-based measures.

5. Summary and conclusion

The P H-polynomial and the modified P H-polynomial of a graph G have been defined and it has been shown that the
modified version has a unique positive zero in (0,1). In continuing, the location of δ is verified for certain classes of graphs.
The the next study, it would be interesting to focus on directed networks to investigate what is the relationships between
zeros of P H-polynomial and the certain structural properties of regarding networks. Finally, by using the definition of some

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M. Ghorbani, M. Hakimi-Nezhaad and M. Dehmer Applied Mathematics and Computation 433 (2022) 127379

Table 9
The Pearson correlations between HS1 and topological indices. Ex-
haustively generated sets of non-isomorphic trees. |T9 | = 47, |T10 | =
106, |T11 | = 235, |T12 | = 551, |T13 | = 1301.

HS1 (T9 ) HS1 (T10 ) HS1 (T11 ) HS1 (T12 ) HS1 (T13 )
Measure

Wiener −0.29 −0.12 −0.06 0.00 0.01

Z1 0.34 0.27 0.21 0.18 0.13
Z2 0.29 0.20 0.13 0.11 0.08
Randić −0.38 −0.30 −0.23 −0.20 −0.16
GA −0.38 −0.30 −0.23 −0.20 −0.16
Balaban 0.27 0.16 0.08 0.03 0.00
Energy −0.38 −0.31 −0.24 −0.20 −0.17

Table 10
The Pearson correlations between HS2 and topological indices. Ex-
haustively generated sets of non-isomorphic trees. |T9 | = 47, |T10 | =
106, |T11 | = 235, |T12 | = 551, |T13 | = 1301.

HS2 (T9 ) HS2 (T10 ) HS2 (T11 ) HS2 (T12 ) HS2 (T13 )
Measure

Wiener −0.26 −0.18 −0.12 −0.08 −0.06

Z1 0.29 0.30 0.26 0.25 0.20
Z2 0.25 0.24 0.19 0.17 0.14
Randić −0.34 −0.34 −0.29 −0.27 −0.23
GA −0.34 −0.33 −0.29 −0.27 −0.23
Balaban 0.23 0.20 0.14 0.10 0.07
Energy −0.36 −0.35 −0.30 −0.27 −0.23

Table 11
The Pearson correlations between HS3 and topological indices. Ex-
haustively generated sets of non-isomorphic trees. |T9 | = 47, |T10 | =
106, |T11 | = 235, |T12 | = 551, |T13 | = 1301.

HS3 (T9 ) HS3 (T10 ) HS3 (T11 ) HS3 (T12 ) HS3 (T13 )
Measure

Wiener −0.27 −0.05 0.00 0.06 0.06

Z1 0.33 0.22 0.15 0.11 0.08
Z2 0.28 0.14 0.08 0.05 0.02
Randić −0.36 −0.24 −0.17 −0.14 −0.11
GA −0.36 −0.24 −0.17 −0.13 −0.10
Balaban 0.26 0.10 0.02 −0.03 −0.05
Energy −0.34 −0.25 −0.18 −0.14 −0.12

new measures introduced by Dehmer et al. in [13], we explored some Pearson correlations between well-known topological
indices and six measures based on P H-polynomial roots. Our results show that the functional Mi as a new measure has a
discrimination power more than 0.85 while the discrimination power of Hi ’s are quite low.

Data Availability

No data was used for the research described in the article.

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Further reading

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