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

共 50 条

[1] Topological ring-currents in condensed benzenoid hydrocarbons
Mallion, R. B.
[J]. CROATICA CHEMICA ACTA, 2008, 81 (02) : 227 - 246
[2] Szeged indices of benzenoid hydrocarbons
Gutman, I
Domotor, G
Lam, PCB
Shiu, WC
Popovic, L
[J]. POLYCYCLIC AROMATIC COMPOUNDS, 1996, 8 (04) : 259 - 270
[3] Correlations between Topological Ring-Currents, π-Electron Partitions, and Six-Centre Delocalisation Indices in Benzenoid Hydrocarbons
Balaban, Alexandru T.
Mallion, Roger B.
[J]. CROATICA CHEMICA ACTA, 2012, 85 (01) : 37 - 52
[4] Results on the Estrada Indices of Benzenoid Hydrocarbons
Jahanbani, Akbar
Karimi, Amir Taghi
Rodriguez, Jonnathan
[J]. POLYCYCLIC AROMATIC COMPOUNDS, 2022, 42 (05) : 2013 - 2030
[5] ON THE INTERCORRELATION OF TOPOLOGICAL INDEXES IN BENZENOID HYDROCARBONS
HORVAT, D
GRAOVAC, A
PLAVSIC, D
TRINAJSTIC, N
STRUNJE, M
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1992, : 401 - 408
[6] On Topological Indices of Circumcoronene Series of Benzenoid
Gao, Yingying
Farahani, Mohammad Reza
Nazeer, Waqas
[J]. CHEMICAL METHODOLOGIES, 2018, 2 (01): : 39 - 46
[7] MODELING PHYSICO-CHEMICAL PROPERTIES OF BENZENOID HYDROCARBONS USING TOPOLOGICAL INDICES OF MOLECULAR GRAPHS
Jummannaver, Raju B.
Shindhe, Shashank D.
Deshpande, Bhargavi
[J]. ADVANCES AND APPLICATIONS IN MATHEMATICAL SCIENCES, 2021, 20 (10): : 2299 - 2311
[8] COMPUTING SOME TOPOLOGICAL INDICES OF TRIANGULAR BENZENOID
Ghorbani, Modjtaba
Ghazi, Mahsa
[J]. DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES, 2010, 5 (04) : 1107 - 1111
[9] Topological properties of altan-benzenoid hydrocarbons
Gutman, Ivan
[J]. JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 2014, 79 (12) : 1515 - 1521
[10] TOPOLOGICAL HAMILTONIAN SPECTRA OF POLYCYCLIC BENZENOID HYDROCARBONS
CIOSLOWSKI, J
POLANSKY, OE
[J]. THEORETICA CHIMICA ACTA, 1988, 74 (01): : 55 - 62

← 1 2 3 4 5 →