Partition of topological indices of benzenoid hydrocarbons into ring contributions

被引：0

作者：

Redzepovic, Izudin ^{[1
]}

Dordevic, Sladana ^{[2
]}

Brezovnik, Simon ^{[3
]}

Tratnik, Niko ^{[4
,5
]}

Pletersek, Petra Zigert ^{[4
,6
]}

Furtula, Boris ^{[2
]}

Radenkovic, Slavko ^{[2
]}

机构：

[1] State Univ Novi Pazar, Novi Pazar, Serbia

[2] Univ Kragujevac, Fac Sci, Kragujevac, Serbia

[3] Univ Ljubljana, Fac Mech Engn, Ljubljana, Slovenia

[4] Univ Maribor, Fac Nat Sci & Math, Maribor, Slovenia

[5] Inst Math Phys & Mech, Ljubljana, Slovenia

[6] Univ Maribor, Fac Chem & Chem Engn, Maribor, Slovenia

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2023年 / 123卷 / 12期

关键词：

cyclic electron delocalization; graph indices; intramolecular distance; molecular properties; quantum chemistry indices; MULTICENTER BOND INDEXES; MOLECULAR DESCRIPTORS; LOCAL AROMATICITY; PI-ELECTRONS; WIENER; CHEMOINFORMATICS; GRAPH; STABILITY; CHEMISTRY;

D O I：

10.1002/qua.27108

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：

This work presents a simple method for partitioning the bond-additive and atoms-pair-additive distance-based topological indices of plane graphs into the sum of contributions of inner faces. The proposed method is applied to decompose several topological indices (Wiener, hyper-Wiener, Tratch-Stankevich-Zefirov, Balaban, and Szeged indices) into the ring contributions for a series of benzenoid systems. It was found that the employed ring partitioning scheme is providing an accurate assessment of the dominant cyclic conjugation modes in the studied benzenoid hydrocarbons. Thus, the proposed method can be used as the alternative for the quantum-chemistry-based aromaticity indices which are significantly more computationally demanding.

引用

页数：10

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