On a class of distance-based molecular structure descriptors

被引：99

作者：

Brueckler, Franka Miriam ^{[2
]}

Doslic, Tomislav ^{[1
]}

Graovac, Ante ^{[3
,4
,5
]}

Gutman, Ivan ^{[6
]}

机构：

[1] Univ Zagreb, Fac Civil Engn, Zagreb 10000, Croatia

[2] Univ Zagreb, Dept Math, Zagreb 10000, Croatia

[3] Rudjer Boskovic Inst, NMR Ctr, Zagreb 10000, Croatia

[4] Univ Split, Fac Sci, Split 21000, Croatia

[5] Univ Dubrovnik, IMC, Dubrovnik 20000, Croatia

[6] Univ Kragujevac, Fac Sci, Kragujevac 34000, Serbia

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 503卷 / 4-6期

关键词：

WIENER INDEX; VERTEX INVARIANTS; HARARY INDEX; GRAPH-THEORY; PROPERTY; NUMBER; ORBITALS;

D O I：

10.1016/j.cplett.2011.01.033

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new class of distance-based molecular structure descriptors is put forward, aimed at eliminating a general shortcoming of the Wiener and Wiener-type indices, namely that the greatest contributions to their numerical values come from vertex pairs at greatest distance. The Q-indices, considered in this work, consist of contributions of vertex pairs that exponentially decrease with distance. It is shown that the Q-indices are equal to the Hosoya polynomial H(G, lambda), evaluated at a pertinently selected value of the variable lambda. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：336 / 338

页数：3

共 32 条

[1]

[Anonymous], 1990, Distance in Graphs

[2]

[Anonymous], 1983, CHEM GRAPH THEORY

[3]

[Anonymous], 2008, Handbook of molecular descriptors

[4]

Balaban AT, 2000, CROAT CHEM ACTA, V73, P923

[5] REAL NUMBER VERTEX INVARIANTS - REGRESSIVE DISTANCE SUMS AND RELATED TOPOLOGICAL INDEXES [J].

BALABAN, AT ;

DIUDEA, MV .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1993, 33 (03) :421-428

[6]

Das KC, 2004, MATCH-COMMUN MATH CO, P103

[7]

Devillers J, 2000, TOPOLOGICAL INDICES

[8] MOLECULAR TOPOLOGY .4. REGRESSIVE VERTEX DEGREES (NEW GRAPH INVARIANTS) AND DERIVED TOPOLOGICAL INDEXES [J].

DIUDEA, MV ;

MINAILIUC, O ;

BALABAN, AT .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (05) :527-535

[9] Wiener index of hexagonal systems [J].

Dobrynin, AA ;

Gutman, I ;

Klavzar, S ;

Zigert, P .

ACTA APPLICANDAE MATHEMATICAE, 2002, 72 (03) :247-294

[10] Wiener index of trees: Theory and applications [J].

Dobrynin, AA ;

Entringer, R ;

Gutman, I .

ACTA APPLICANDAE MATHEMATICAE, 2001, 66 (03) :211-249

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