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Hyper-Wiener indices of polyphenyl chains and polyphenyl spiders

  • Tingzeng Wu EMAIL logo and Huazhong Lü
Published/Copyright: July 9, 2019

Abstract

Let G be a connected graph and u and v two vertices of G. The hyper-Wiener index of graph G is WW(G)=12u,vV(G)(dG(u,v)+dG2(u,v)) , where dG(u, v) is the distance between u and v. In this paper, we first give the recurrence formulae for computing the hyper-Wiener indices of polyphenyl chains and polyphenyl spiders. We then obtain the sharp upper and lower bounds for the hyper-Wiener index among polyphenyl chains and polyphenyl spiders, respectively. Moreover, the corresponding extremal graphs are determined.

MSC 2010: 05C12; 05C35; 92E20

1 Introduction

Let G be a graph with vertex set V(G) and edge set E(G). The distance dG(u, v) between vertices u and v is the number of edges on a shortest path connecting these vertices in G. Let uV(G). Denoted by DG(u) is the sum of the distances between u and all other vertices of G.

The Wiener index [1] of G is defined as the sum of distances between all pairs of vertices in G, i.e.,

W(G)={u,v}V(G)dG(u,v).

The hyper-Wiener index of G, denoted by WW(G), is defined as

WW(G)=12{u,v}V(G)(dG(u,v)+dG2(u,v)), (1)

where the summation goes over all pairs of vertices in G. For two vertices u and v of G, set αG(u, v) = dG(u, v)(dG(u, v) + 1) and AG(u) = v αG(u, v), where this summation extends to all the vertices different from u. Then (1) is expressed as follows.

WW(G)=12u,vV(G)αG(u,v). (2)

The hyper-Wiener index, which was first proposed by Milan Randić [2], is introduced as one of the distance-based molecular structure descriptors. Klein et al. [3] extended Randić“s definition as a generalization of the Wiener index for all connected graphs. For more studies on hyper-Wiener index, see [5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25], among others.

The polyphenyl system with n hexagons is obtained from two adjacent hexagons that are sticked by a path. Polyphenyl systems are of great importance for theoretical chemistry because they are natural molecular graph representations of benzenoid hydrocarbons [26].

A polyphenyl system is called a polyphenyl chain PCn with n hexagons [4, 26], and it can be regarded as a polyphenyl chain PCn−1 with n − 1 hexagons adjoining to a new terminal hexagon by a cut edge, the resulting graph see Figure 1.

Figure 1 
A polyphenyl chain PCn with n hexagons.
Figure 1

A polyphenyl chain PCn with n hexagons.

Let PCn = B1B2Bn be a polyphenyl chain with n(n ≥ 2) hexagons, where Bi is the i-th hexagon of PCn attached to Bi−1 by a cut edge ui−1ci, i = 2, 3, ⋯, n. A vertex v of Hi is said to be ortho-, meta- and para- vertex of Hi if the distance between v and ci is 1, 2 and 3, denoted by oi, mi and pi, respectively. In particular, A polyphenyl chain PCn is a polyphenyl ortho-chain if ui = oi for 2 ≤ in − 1, denoted by PCOn. A polyphenyl chain PCn is a polyphenyl meta-chain if ui = mi for 2 ≤ in − 1, denoted by PCMn. A polyphenyl chain PCn is a polyphenyl para-chain if ui = pi for 2 ≤ in − 1, denoted by PCPn.

A polyphenyl spider, denoted by PS(r, s, t), is obtained by three nonadjacent vertices of a hexagon B joining a polyphenyl chain PCi(i = r, s, t), respectively, the resulting graph see Figure 2. In particular, the hexagon B is called the center of PS(r, s, t), and three components of PS(r, s, t) deleting the center B are called legs of PS(r, s, t). A polyphenyl spider is called a polyphenyl ortho-spiedr if every leg of the polyphenyl spider is a polyphenyl ortho-chain. A polyphenyl spider is called a polyphenyl meta-spiedr if every leg of the polyphenyl spider is a polyphenyl meta-chain. A polyphenyl spider is called a polyphenyl para-spiedr if every leg of the polyphenyl spider is a polyphenyl para-chain. Clearly, a polyphenyl spider is a polyphenyl system.

Figure 2 
A polyphenyl spider PS(r, s, t).
Figure 2

A polyphenyl spider PS(r, s, t).

In this paper, we mainly investigate the properties of hyper-Wiener indices of polyphenyl chains and polyphenyl spiders. The rest of this paper is organized as follows. In Section 2, we present some properties of hyper-Wiener index of polyphenyl chains, and give the lower and upper bounds on the hyper-Wiener index among polyphenyl chains. In Section 3, we will give some properties of hyper-Wiener index of polyphenyl spiders, and the extremal polyphenyl spiders with respect to the hyper-Wiener index are obtained.

2 Hyper-Wiener index of polyphenyl chains

In this section, we will investigate some properties of hyper-Wiener index of polyphenyl chains.

Theorem 2.1

Let PCn be a polyphenyl chain with n(n ≥ 2) hexagons and un−1cn a cut edge of PCn(see Figure 1). Then

WW(PCn)=WW(PCn1)+3APCn1(un1)+15DPCn1(un1)+174n130.

Proof

By Eq. (2), we obtain that

WW(PCn)=12u,vV(PCn1)αPCn(u,v)+12u,vV(C6)αPCn(u,v)+12uV(PCn1),vV(C6)αPCn(u,v)=WW(PC(n1))+WW(C6)+12αPCn(un1,cn)+12uPCn1αPCn(u,cn)+12vC6αPCn(un1,v)+12uV(PCn1un1),vV(C6cn)αPCn(u,v)=WW(PC(n1))+WW(C6)+1+12vV(C6)(dC6(cn,v)+1)(dC6(cn,v)+2)+12uV(PCn1)(dPCn1(u,un1)+1)(dPCn1(u,un1)+2)+12M=WW(PC(n1))+WW(C6)+1+12APCn1(un1)+DPCn1(un1)+12AC6(cn)+DC6(cn)+6n+12M, (3)

where M=uV(PCn1un1),vV(C6cn)αPCn(u,v) .

Simplifying M, we have

M=uV(PCn1un1),vV(C6cn)αPCn(u,v)=uV(PCn1un1),vV(C6cn)[dPCn1(u,un1)+1+dC6(cn,v)][dPCn1(u,un1)+2+dC6(cn,v)]=uV(PCn1un1)vV(C6cn)[αPCn1(u,un1)+αC6(cn,v)]+uV(PCn1un1)vV(C6cn)[dPCn1(u,un1)(dC6(cn,v)+1)]+uV(PCn1un1)vV(C6cn)[dC6(cn,v)(dPCn1(u,un1)+1)]+uV(PCn1un1)vV(C6cn)[dPCn1(u,un1)+dC6(cn,v)+2]=5APCn1(un1)+(6n5)AC6(cn)+DPCn1(un1)(DC6(cn)+5)+DC6(cn)(DPCn1(un1)+6n7)+5DPCn1(un1)+(6n7)DC6(cn)+10(6n7). (4)

By (1) and definitions of AG(u) and DG(u), we have WW(C6) = 42, AC6(cn) = 28 and DC6(cn) = 9.

By (3) and (4), we obtain that

WW(PCn)=WW(PCn1)+WW(C6)+3(n1)AC6(cn)+3APCn1(un1)+6(n1)DC6(cn)+6DPCn1(un1)+DPCn1(un1)DC6(cn)+36(n1)+2=WW(PCn1)+3APCn1(un1)+15DPCn1(un1)+174n130.

The proof is completed. □

Lemma 2.2

Let PSPn(n ≥ 2) be a polyphenyl para-chain with n hexagons. Then

WW(PCPn)=24n4+12n3152n2+312n2.

Proof

By the definition of DG(u), we have

DPCPn1(un1)=(4n5)+2[(1+4n6)(4n6)2](3+4n9)(n2)2(4+4n8)(n2)2=12n227n+15. (5)

Similarly, by the definition of AG(u), we obtain that

APCPn1(un1)=(4n5)2+(4n5)+2[(12+22++(4n6)2)+(1+2++4n6)][32+42+72+82++(4n9)2+4n8)2](3+4n9)(n2)2(4+4n8)(n2)2=(4n5)2+(4n5)+2[(4n6)(4n6+1)(2(4n6)+1)6+(1+4n6)(4n6)2][9(n2)+24(1+2++(n3))+16(1+22+32++(n3)2)]42[1+22+32+(n2)2]4n2+13n10=32n396n2+92n28. (6)

By Theorem 2.1, (5) and (6), we have

WW(PCPn)=WW(PCPn1)+96n3108n2+45n+11=479+96[13+23+33++(n1)3+n3]108[12+22+32++(n1)2+n2]+45(1+2+3+4++n)+11n864+54013522=479+24n4+48n3+24n236n354n218n+452(n2+n)+11n864+540157=24n4+12n3152n2+312n2.

Lemma 2.3

Let PSOn(n ≥ 2) be a polyphenyl ortho-chain with n hexagons. Then

WW(PCOn)=24n4+12n3152n2+312n2.

Proof

By the definition of DG(u), we have

DPCOn1(un1)=(1+2n1)(2n1)2+2[(1+2n2)(2n2)2](2n3)=6n29n+3. (7)

Similarly, by the definition of AG(u), we have

APCOn1(un1)=[(12+22++(2n1)2)+(1+2++2n1)]+2[(12+22++(2n2)2)+(1+2++2n2)](2n2)22n=[(2n1)(2n1+1)(2(2n1)+1)6+(1+2n1)(2n1)2]+2[(2n2)(2n2+1)(2(2n2)+1)6+(1+2n2)(2n2)2](2n2)22n=8n312n2+8n4. (8)

By Theorem 2.1, (7) and (8), we obtain that

WW(PCOn)=WW(PCOn1)+3APCOn1(un1)+15DPCOn1(un1)+174n130=WW(PCOn1)+24n3+54n2+63n97=479+24[13+23+33++(n1)3+n3]+54[12+22+32++(n1)2+n2]+63(1+2+3+4++n)97n481=6n4+30n3+1292n21132n2.

Theorem 2.4

Let 𝒢n be the set containing all polyphenyl chains with n hexagons. If PCn ∈ 𝒢n, then

6n4+30n3+1292n21132n2WW(PCn)24n4+12n3152n2+312n2,

where the first equality holds if and only if PCnPCPn, and the second equality holds if and only if PCnPCOn.

Proof

Since 𝒢1 = {PCP1 = PCO1 = PCM1}, 𝒢2 = {PCP2 = PCO2 = PCM2}, and 𝒢3 = {PCP3, PCO3, PCM3}, it suffices to consider the case n ≥ 3.

By the definition of a polyphenyl chain, we know that any element PCi = B1B2Bi−1Bi ∈ 𝒢i can be obtained from a polyphenyl chain PCi−1 = B1B2Bi−1 by attaching a hexagon Bi to ortho-, meta- or para-vertex of Bi−1 in PCi−1.

Checking PCn−1, it can be known that dPCn−1(u, x) ≤ dPCn−1(u, y) ≤ dPCn−1(u, z), where u is any vertex of PCn−1, and x, y, z is an ortho-, meta- and para-vertex of Bn−1 in PCn−1. This implies, by the definitions of AG(u) and DG(u), that APCn−1(x) < APCn−1(y) < APCn−1(z) and DPCn−1(x) < DPCn−1(y) < DPCn−1(z). By the definition of a polyphenyl chain, PCn can be generated from PCn−1 by attaching a hexagon Bn through three attaching. We use PCno to denote PCn obtained from PCn−1 by attaching a hexagon Bn to ortho-vertex of Bi−1 in PCn−1, PCnm to denote PCn obtained from PCn−1 by attaching a hexagon Bn to meta-vertex of Bi−1 in PCn−1, and PCnp to denote PCn obtained from PCn−1 by attaching a hexagon Bn to para-vertex of Bi−1 in PCn−1. By Theorem 2.1, we obtain that WW(PCno)<WW(PCnm)<WW(PCnp) . By Lemmas 2.2 and 2.3 and the definition of polyphenyl chain, the statement holds. □

3 Hyper-Wiener index of polyphenyl spiders

In this section, we will investigate the properties of hyper-Wiener index of polyphenyl chains.

Theorem 3.1

Let PS(r, s, t)(r ≥2, s, t ≥ 1) be a polyphenyl spider and ur−1cr a cut edge of leg PCr of PS(r, s, t) (see Figure 2). Then

WW(PS(r,s,t))=WW(PS(r1,s,t))+3APS(r1,s,t)(ur1)+15DPS(r1,s,t)(ur1)+174(r+s+t)+44.

Proof

Suppose M=uV(PS(r1,s,t)ur1),vV(C6cr)αPS(r,s,t)(u,v) . By Eq. (2), we obtain that

WW(PS(r,s,t))=12u,vV(PS(r1,s,t)αPS(r,s,t)(u,v)+12u,vV(C6)αPS(r,s,t)(u,v)+12uV(PS(r1,s,t)),vV(C6)αPS(r,s,t)(u,v)=WW(PS(r1,s,t))+WW(C6)+12αPS(r,s,t)(ur1,cr)+12uPS(r1,s,t)αPS(r,s,t)(u,cr)+12vC6αPS(r,s,t)(ur1,v)+12uV(PS(r1,s,t)ur1),vV(C6cr)αPS(r,s,t)(u,v)=WW(PS(r1,s,t))+WW(C6)+1+12vV(C6)(dC6(cr,v)+1)(dC6(cr,v)+2)+12uV(PS(r1,s,t))(dPS(r1,s,t)(u,ur1)+1)(dPS(r1,s,t)(u,ur1)+2)+12M=WW(PS(r1,s,t))+WW(C6)+1+12APS(r1,s,t)(ur1)+DPS(r1,s,t)(ur1)+12AC6(cr)+DC6(cr)+6n+12M, (9)

Simplifying M, we have

M=uV(PS(r1,s,t)ur1),vV(C6cn)αPS(r,s,t)(u,v)=uV(PS(r1,s,t)ur1),vV(C6cr)[dPS(r1,s,t)(u,un1)+1+dC6(cr,v)][dPS(r1,s,t)(u,ur1)+2+dC6(cr,v)]=uV(PS(r1,s,t)un1)vV(C6cr)[αPS(r1,s,t)(u,ur1)+αC6(cr,v)]+uV(PS(r1,s,t)ur1)vV(C6cr)[dPS(r1,s,t)(u,ur1)(dC6(cr,v)+1)]+uV(PS(r1,s,t)ur1)vV(C6cr)[dC6(cr,v)(dPS(r1,s,t)(u,ur1)+1)]+uV(PS(r1,s,t)ur1)vV(C6cr)[dPS(r1,s,t)(u,ur1)+dC6(cr,v)+2]=5APS(r1,s,t)(ur1)+(6n5)AC6(cr)+DPS(r1,s,t)(ur1)(DC6(cr)+5)+DC6(cr)(DPS(r1,s,t)(ur1)+6n7)+5DPS(r1,s,t)(ur1)+(6n7)DC6(cr)+10(6n7). (10)

By (1) and definitions of AG(u) and DG(u), we have WW(C6) = 42, AC6(cr) = 28 and DC6(cr) = 9.

By (3) and (4), we obtain that

WW(PS(r,s,t))=WW(PS(r1,s,t))+3APS(r1,s,t)(ur1)+15DPS(r1,s,t)(ur1)+174(r+s+t)+44.

The proof is completed. □

We shall use 𝒯(r, s, t) to denote the set of all polyphenyl spiders with three legs of lengths r, s, t.

Theorem 3.2

Let PS(r, s, t) ∈ 𝒯(r, s, t) be a polyphenyl spider. Then

WW(PSO(r,s,t))WW(PS(r,s,t))WW(PSP(r,s,t)),

where the first equality holds if and only if PS(r, s, t) ≅ PSO(r, s, t), and the second equality holds if and only if PS(r, s, t) ≅ PSP(r, s, t).

Proof

Let 𝒯(r, s, t) be the set of all polyphenyl spiders with three legs of lengths r, s, t. Then 𝒯(1, 1, 1) = {PSO(1, 1, 1) = PSM(1, 1, 1) = PSP(1, 1, 1)}. Thus we assume that two of r, s, t are more than one.

By the definitions of polyphenyl chain and polyphenyl spider, it can be known that any element PS(r, s, t) ∈ 𝒯(r, s, t) is obtained from PS(r − 1, s, t)(PS(r, s − 1, t), or PS(r, s, t − 1)) by attaching a hexagon Bi to ortho-, meta- or para-vertex of Bi−1 in PCi−1, where i = r, s or t. Without loss of generality, we only consider the case that PS(r, s, t) is generated by PS(r − 1, s, t).

Checking PS(r − 1, s, t), we know that dPS(r−1,s,t)(u, x) ≤ dPS(r−1,s,t)(u, y) ≤ dPS(r−1,s,t)(u, z), where u is any vertex of PS(r − 1, s, t), and x, y, z is a ortho-, meta- and para-vertex of Br−1 in leg PC(r − 1). This implies, by the definitions AG(u) and DG(u), that APS(r−1,s,t)(x) < APS(r−1,s,t)(y) < APS(r−1,s,t)(z) and DPS(r−1,s,t)(x) < DPS(r−1,s,t)(y) < DPS(r−1,s,t)(z). By the definition of a polyphenyl spider, PS(r, s, t) can be obtained from PS(r − 1, s, t) by attaching a hexagon Br through three attaching. We use PSo(r, s, t) to denote PS(r, s, t) obtained from PS(r − 1, s, t) by attaching a hexagon Br to ortho-vertex of Bi−1 in PCr−1. And PSm(r, s, t) denotes PS(r, s, t) obtained from PS(r − 1, s, t) by attaching a hexagon Br to meta-vertex of Bi−1 in PCr−1. And PSp(r, s, t) denotes PS(r, s, t) obtained from PS(r − 1, s, t) by attaching a hexagon Br to para-vertex of Bi−1 in PCr−1. By Theorem 3.1, we obtain that WW(PSo(r, s, t)) < WW(PSm(r, s, t)) < WW(PSp(r, s, t)). By the definition of PS(r, s, t), the theorem holds. □

Next we shall introduce a graph operation that can be considered as graph transformations, and we shall show that generally, the transformed graph will have larger permanental sum than that of the original graph.

Definition 3.3

Let PSO(r, s, t) be a polyphenyl ortho-spider and rst. The polyphenyl ortho-spider PSO(r − 1, s, t + 1) is obtained from PSO(r, s, t) by deleting the last hexagon Br of the leg PCr in PSO(r, s, t) and attaching Br to ortho-vertex of Bt in leg PCt. We define the transformation from PSO(r, s, t) to PSO(r − 1, s, t + 1) as type I.

Lemma 3.4

Let PSO(r, s, t) and PSO(r − 1, s, t + 1) be two polyphenyl ortho-spiders and rst. Then

WW(PSO(r,s,t))<WW(PSO(r1,s,t+1)).

Proof

By Theorem 3.1, we have

WW(PSO(r,s,t))=WW(PSO(r1,s,t))+3APSO(r1,s,t)(ur1)+15DPSO(r1,s,t)(ur1)+174(r+s+t)+44 (11)

and

WW(PSO(r1,s,t+1))=WW(PSO(r1,s,t))+3APSO(r1,s,t)(ut)+15DPSO(r1,s,t)(ut)+174(r+s+t)+44. (12)

For any vertex x of leg PCOs in PSO(r − 1, s, t), since r-1 < rt, dPSO(r−1,s,t)(ur−1, x) < dPSO(r−1,s,t)(ut, x). By the definitions of AG(u) and DG(u), we obtain that APSO(r−1,s,t)(ut) > APSO(r−1,s,t)(ur−1) and DPSO(r−1,s,t)(ut) > DPSO(r−1,s,t)(ur−1). By (11) and (12), we have

WW(PSO(r1,s,t+1))WW(PSO(r1,s,t))>0.

The proof is completed. □

By repeated applications of Transformation I, we can obtain the following result.

Lemma 3.5

Let PSO(r, s, t) be a polyphenyl ortho-spider and rst. Then

WW(PSO(r,s,t))WW(PSO(1,1,r+s+t2)),

where the equality holds if and only if PSO(r, s, t) ≅ PSO(1, 1, r + s + t − 2)).

Definition 3.6

Let PSP(r, s, t) be a polyphenyl para-spider and rst. The polyphenyl para-spider PSP(r − 1, s, t + 1) is obtained from PSP(r, s, t) by deleting the last hexagon Br of the leg PCr in PSP(r, s, t) and attaching Br to para-vertex of Bt in leg PCt. We define the transformation from PSP(r, s, t) to PSP(r − 1, s, t + 1) as type II.

Lemma 3.7

Let PSP(r, s, t) and PSP(r − 1, s, t + 1) be two polyphenyl para-spiders and rst. Then

WW(PSP(r,s,t))<WW(PSP(r1,s,t+1)).

Proof

Similarly, by Theorem 3.1, we have

WW(PSP(r,s,t))WW(PSP(r1,s,t+1))=3[APSP(r1,s,t)(ur1)APSP(r1,s,t)(ut)]+15[DPSP(r1,s,t)(ur1)DPSP(r1,s,t)(ut)]. (13)

For any vertex x of leg PCPs in PSP(r − 1, s, t), since r-1 < rt, dPSP(r−1,s,t)(ur−1, x) < dPSP(r−1,s,t)(ut, x). By the definitions of AG(u) and DG(u), we obtain that APSP(r−1,s,t)(ut) > APSP(r−1,s,t)(ur−1) and DPSP(r−1,s,t)(ut) > DPSP(r−1,s,t)(ur−1). Thus WW(PSP(r, s, t)) − WW(PSP(r − 1, s, t + 1)) > 0. □

By repeated applications of Transformation II, we can obtain a result as follows.

Lemma 3.8

Let PSP(r, s, t) be a polyphenyl para-spider and rst. Then

WW(PSP(r,s,t))WW(PSP(1,1,r+s+t2)).

where the equality holds if and only if PSP(r, s, t) ≅ PSP(1, 1, r + s + t − 2)).

Theorem 3.9

Let 𝒮 be the set containing all polyphenyl spiders with r + s + t + 1 hexagons. Then the polyphenyl ortho-spider PSO(1, 1, r + s + t − 2) and para-spider PSP(1, 1, r + s + t − 2) have the minimum and maximum hyper-Wiener index in 𝒮, respectively.

Proof

By Theorem 3.2 and Lemmas 3.5 and 3.8, the proof of Theorem 3.9 is straightforward. □

  1. Competing interests: The authors declare that they have no competing interests.

  2. Funding: This research is supported by the National Natural Science Foundation of China (Nos. 11761056, 11801061), the Natural Science Foundation of Qinghai Province (No. 2016-ZJ-947Q), the Ministry of Education Chunhui Project (No. Z2017047), and the Key Project of QHMU(No. 2019XJZ10).

Acknowledgements

The authors would like to thank the anonymous referees for carefully reading the manuscript and giving valuable suggestions.

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Received: 2018-12-21
Accepted: 2019-05-09
Published Online: 2019-07-09

© 2019 Wu and Lü, published by De Gruyter

This work is licensed under the Creative Commons Attribution 4.0 Public License.

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