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