Modeling The Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices

İdris Çiftçi

doi:10.17776/csj.1617573

EN TR

Modeling The Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices

Abstract

The examination of quantitative structure-property relationship (QSPR) paradigms uses topological indices to explain the chemical and physical properties of molecular entities. In the current study, the analysis primarily focused on the omicron degree of a diagonal, along with the Zagreb omicron indices concerning connected graphs, which indicates a significant advancement in the field of (chemical) graph theory. It has been shown that there are correlations exceeding 0.995 between the Zagreb omicron indices and the physicochemical properties of benzenes, including pi-electron energy, molecular weight, polarization, and relative formula mass. The results show that the correlation coefficients between the first Zagreb omicron index and the degree-based topological indices of benzenes are greater than 0.96. Additionally, structural sensitivity and abrupt change evaluations of these new indices were conducted and compared with alternative topological indices. The results and evaluations provide significant evidence indicating that Zagreb omicron indices are important for QSPR research initiatives.

Keywords

Benzen Bileşiklerinin Fizikokimyasal Özelliklerinin Zagreb Omikron İndekslerinin Uygulanması Yoluyla Modellenmesi

Öz

Kantitatif yapı-özellik ilişkisi (QSPR) paradigmalarının incelenmesi, moleküler varlıkların kimyasal ve fiziksel özelliklerini açıklamak için topolojik indeksler kullanır. Mevcut çalışmada, analiz esas olarak bir çaprazın omicron derecesine ve bağlı grafiklerle ilgili Zagreb omicron indekslerine odaklanmıştır, bu da (kimyasal) grafik teorisi alanında önemli bir ilerlemeyi göstermektedir. Zagreb omicron indeksleri ile benzenlerin fizikokimyasal özellikleri arasında, pi-elektron enerjisi, moleküler ağırlık, polarizasyon ve göreceli formül kütlesi dahil olmak üzere, 0.995'i aşan korelasyonlar olduğu gösterilmiştir. Sonuçlar, ilk Zagreb omicron indeksi ile benzenlerin dereceye dayalı topolojik indeksleri arasındaki korelasyon katsayılarının 0.96'dan büyük olduğunu göstermektedir. Ayrıca, bu yeni indekslerin yapısal duyarlılık ve ani değişim değerlendirmeleri yapıldı ve alternatif topolojik indekslerle karşılaştırıldı. Sonuçlar ve değerlendirmeler, Zagreb omicron indekslerinin QSPR araştırma girişimleri için önemli olduğunu gösteren önemli kanıtlar sunmaktadır.

Anahtar Kelimeler

References

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Details

Primary Language

English

Subjects

Physical Chemistry (Other) , Combinatorics and Discrete Mathematics (Excl. Physical Combinatorics) , Applied Mathematics (Other)

Journal Section

Research Article

Authors

İdris Çiftçi ^*
0000-0002-2698-0807
Türkiye

Publication Date

June 30, 2025

Submission Date

January 10, 2025

Acceptance Date

May 26, 2025

Published in Issue

Year 2025 Volume: 46 Number: 2

DOI

https://doi.org/10.17776/csj.1617573

IZ

https://izlik.org/JA28HF29SP

Cite

RIS / Bibtex

APA

Çiftçi, İ. (2025). Modeling The Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices. Cumhuriyet Science Journal, 46(2), 360-368. https://doi.org/10.17776/csj.1617573

Cited By

Multiplicative neighborhood degree based indices of carbon nanostructures

Chemical Papers

https://doi.org/10.1007/s11696-026-04700-0