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

[31] Topological Indices and Their Applications to Circumcised Donut Benzenoid Systems, Kekulenes and Drugs
Arockiaraj, Micheal
Clement, Joseph
Balasubramanian, Krishnan
POLYCYCLIC AROMATIC COMPOUNDS, 2020, 40 (02) : 280 - 303
[32] The Zagreb topological indices for a type of Benzenoid systems jagged-rectangle
Gao W.
Farahani M.R.
Journal of Interdisciplinary Mathematics, 2017, 20 (05) : 1341 - 1348
[33] M-Polynomials And Topological Indices Of Zigzag And Rhombic Benzenoid Systems
Ali, Ashaq
Nazeer, Waqas
Munir, Mobeen
Kang, Shin Min
OPEN CHEMISTRY, 2018, 16 (01): : 73 - 78
[34] Entropy Measures of Topological Indices Based Molecular Structure of Benzenoid Systems
Zuo, Xuewu
Shooshtari, Hajar
Cancan, Murat
POLYCYCLIC AROMATIC COMPOUNDS, 2024, 44 (05) : 2980 - 2990
[35] Benzenoid Systems with Extremal Vertex-Degree-Based Topological Indices
Rada, Juan
Cruz, Roberto
Gutman, Ivan
MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2014, 72 (01) : 125 - 136
[36] Topological Ring-Currents and Clar Sextets in Fully Benzenoid Hydrocarbons I. Structures with Fewer than 18 Rings
Dickens, Timothy K.
Mallion, Roger B.
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (45): : 8858 - 8864
[37] New Versions of Locating Indices and Their Significance in Predicting the Physicochemical Properties of Benzenoid Hydrocarbons
Wazzan, Suha
Saleh, Anwar
SYMMETRY-BASEL, 2022, 14 (05):
[38] More on Sombor indices of chemical graphs and their applications to the boiling point of benzenoid hydrocarbons
Liu, Hechao
Chen, Hanlin
Xiao, Qiqi
Fang, Xiaona
Tang, Zikai
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2021, 121 (17)
[39] RELATIONSHIP BETWEEN CHEMICAL REACTIVITY INDICES AND CARCINOGENIC ACTIVITY OF LARGER BENZENOID HYDROCARBONS
KOUTECKY, J
ZAHRADNIK, R
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 1963, 28 (05) : 1256 - &
[40] Status connectivity indices of graphs and its applications to the boiling point of benzenoid hydrocarbons
Ramane, Harishchandra S.
Yalnaik, Ashwini S.
JOURNAL OF APPLIED MATHEMATICS AND COMPUTING, 2017, 55 (1-2) : 609 - 627

← 1 2 3 4 5 →