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2000
Volume 28, Issue 19
  • ISSN: 1386-2073
  • E-ISSN: 1875-5402

Abstract

Introduction

Quantitative Structure–Property Relationship (QSPR) models play a crucial role in predicting the chemical and physical characteristics of molecules.

Methods

This study introduces Zagreb rho indices derived from graph theory to assess the physico-chemical properties of benzenes. The rho degree of vertices in connected graphs was formulated and used to compute these indices.

Results

Strong correlations (R> 0.94) were observed between Zagreb rho indices and various molecular properties such as boiling point, molecular weight, and electron energy.

Discussion

The findings demonstrate that Zagreb rho indices can serve as reliable predictors within QSPR frameworks, offering structural sensitivity and outperforming traditional topological indices in several aspects.

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2025-02-26
2025-12-19
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References

  1. WienerH. Structural determination of paraffin boiling points.J. Am. Chem. Soc.1947691172010.1021/ja01193a005 20291038
    [Google Scholar]
  2. PlattJ.R. Influence of neighbour bonds on additive bond properties in paraffins.J. Chem. Phys.194715641942010.1063/1.1746554
    [Google Scholar]
  3. KumarV. DasS. On structure sensitivity and chemical applicability of some novel degree-based topological indices.Math. Comput. Chem.202492116520310.46793/match.92‑1.165K
    [Google Scholar]
  4. GutmanI. TrinajstićN. Graph theory and molecular orbitals. Total φ-electron energy of alternant hydrocarbons.Chem. Phys. Lett.197217453553810.1016/0009‑2614(72)85099‑1
    [Google Scholar]
  5. RandićM. Characterization of molecular branching.J. Am. Chem. Soc.197597236609661510.1021/ja00856a001
    [Google Scholar]
  6. GutmanI. FurtulaB. ElphickC. Three new/old vertex-degree-based topological indices.MATCH Commun. Math. Comput. Chem.201472617632
    [Google Scholar]
  7. ZhouB. TrinajstićN. On a novel connectivity index.J. Math. Chem.20094641252127010.1007/s10910‑008‑9515‑z
    [Google Scholar]
  8. VukičevićD. GašperovM. Bond additive modeling 1. Adriatic indices.Croat. Chem. Acta201083243260
    [Google Scholar]
  9. FavaronO. MahéoM. SacléJ.F. Some eigenvalue properties in graphs (conjectures of Graffiti — II).Discrete Math.19931111-319722010.1016/0012‑365X(93)90156‑N
    [Google Scholar]
  10. EstradaE. TorresL. RodriguezL. GutmanI. An atom-bond connectivity index: Modelling the enthalpy of formation of alkanes.Indian J. Chem.199837A849855
    [Google Scholar]
  11. FurtulaB. GraovacA. VukičevićD. Augmented Zagreb index.J. Math. Chem.201048237038010.1007/s10910‑010‑9677‑3
    [Google Scholar]
  12. ShirdelG. RezapourH. SayadiA. The hyper-Zagreb index of graph operations.Iran. J. Math. Chem.20134213220
    [Google Scholar]
  13. AlameriA. Second hyper-Zagreb index of titania nanotubes and their applications.IEEE Access202199567957110.1109/ACCESS.2021.3050774
    [Google Scholar]
  14. VukičevićD. FurtulaB. Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges.J. Math. Chem.20094641369137610.1007/s10910‑009‑9520‑x
    [Google Scholar]
  15. EdizS. Computing GA4 index of an infinite class of nanostar dendrimers.Optoelectron. Adv. Mater. Rapid Commun.201041221982199
    [Google Scholar]
  16. ShegehalliV. KanaburR. Arithmetic-Geometric indices of path graph.J. Comput. Math. Sci.2015161924
    [Google Scholar]
  17. GutmanI. Geometric approach to degree-based topological indices:Sombor indices.MATCH Commun. Math. Comput. Chem.2021861116
    [Google Scholar]
  18. v R, K.; Gutman, I. Computation of Sombor indices of certain networks.International Journal of Applied Chemistry2021811510.14445/23939133/IJAC‑V8I1P101
    [Google Scholar]
  19. v R, K.Nirmala Index. Int. J. Mathem. Trends and Technol.202167381210.14445/22315373/IJMTT‑V67I3P502
    [Google Scholar]
  20. KulliV. LokeshaV. NirupadiK. Computation of inverse Nirmala indices of certain nanostructures.Int. J. Math. Comb.202123340
    [Google Scholar]
  21. NikolićS. TrinajstićN. BaučićI. Comparison between the Vertex- and edge-connectivity indices for Benzenoid hydrocarbons.J. Chem. Inf. Comput. Sci.1998381424610.1021/ci970031m
    [Google Scholar]
  22. HayatS. KhanS. KhanA. ImranM. Distance‐based topological descriptors for measuring the π ‐electronic energy of benzenoid hydrocarbons with applications to carbon nanotubes.Math. Methods Appl. Sci.202010.1002/mma.6668
    [Google Scholar]
  23. HayatS. KhanS. KhanA. ImranM. A computer-based method to determine predictive potential of distance-spectral descriptors for measuring the π-Electronic energy of Benzenoid hydrocarbons with applications.IEEE Access20219192381925310.1109/ACCESS.2021.3053270
    [Google Scholar]
  24. ShanmukhaM.C. UshaA. KulliV.R. ShilpaK.C. Chemical applicability and curvilinear regression models of vertex‐degree‐based topological index: Elliptic Sombor index.Int. J. Quantum Chem.20241249e2737610.1002/qua.27376
    [Google Scholar]
  25. MalikM.Y.H. BinyaminM.A. HayatS. Correlation ability of degree-based topological indices for physicochemical properties of polycyclic aromatic hydrocarbons with applications.Polycycl. Aromat. Compd.20224296267628110.1080/10406638.2021.1977349
    [Google Scholar]
  26. FurtulaB. GutmanI. DehmerM. On structure-sensitivity of degree-based topological indices.Appl. Math. Comput.2013219178973897810.1016/j.amc.2013.03.072
    [Google Scholar]
  27. RedžepovićI. FurtulaB. Comparative study on structural sensitivity of eigenvalue–based molecular descriptors.J. Math. Chem.202159247648710.1007/s10910‑020‑01202‑6
    [Google Scholar]
  28. ZemljičK. Žigert PleteršekP. Smoothness of graph energy in chemical graphs.Mathematics202311355210.3390/math11030552
    [Google Scholar]
  29. HosoyaH. The most private features of the topological index.MATI201912533
    [Google Scholar]
  30. RandićM. Molecular bonding profiles.J. Math. Chem.199619337539210.1007/BF01166727
    [Google Scholar]
  31. FurtulaB.Ch. DasK. GutmanI. Comparative analysis of symmetric division deg index as potentially useful molecular descriptor.Int. J. Quantum Chem.201811817e2565910.1002/qua.25659
    [Google Scholar]
  32. EddineL.S. SegniL. RidhaO.M. In vitro assays of the antibacterial and antioxidant properties of extracts from Asphodelus tenuifolius Cav and its main constituents: A comparative study.Int J Pharm Clin Res201572119125
    [Google Scholar]
  33. LaouiniS.E. KelefA. OuahraniM.R. Free radicals scavenging activity and phytochemical composition of <i>astermisia</i> (<i>Herba-Alba</i>) extract growth in Algeria.Rev. Sci. Fondam. Appl.201810126828010.4314/jfas.v10i1.20
    [Google Scholar]
  34. LaouiniS.E. OuahraniM.R. Phytochemical screening, in vitro antioxidant and antibacterial activity of Rumex vesicarius L. extract.Sci. Stud. Res. Chemist. Chem.Engin. Biotechnol. Food Ind.2017184367376
    [Google Scholar]
  35. EddineL.S. SegniL.A.D.J.E.L. NoureddineG.H.E.R.R.A.F. RedhaO.M. SoniaM.O.K.N.I. Antioxidant, anti-inflammatory and diabetes related enzyme inhibition properties of leaves extract from selected varieties of Phoenyx dactylifera L.Innovare J Life Sci2013111418Available from: https://journals.innovareacademics.in/index.php/ijls/article/view/26
    [Google Scholar]
  36. SaidS. NoureddineG. EddineL.S. AbdelmadjidG. DjamelB. TlibaA. Phenolic content, HPLC analysis and antioxidant activity extract from Tamarix gallica and Tamarix articulata growing in Southeast of Algeria.Res. J. Chem. Environ.20182212909810.5958/0974‑360X.2018.00701.1
    [Google Scholar]
  37. LaouiniS.E. SegniL. OuahraniM.R. GherrafN. MokniS. Phytochemical analysis, antioxidant and antimicrobial activities of leaves extract of date palm grown in Algeria.Rev. Sci. Fondam. Appl.20154214215410.4314/jfas.v4i2.4
    [Google Scholar]
  38. EddineL.S. DjamilaB. RedhaO.M. Solvent pH extraction effect on phytochemical composition and antioxidant properties of Algerian Matricaria Pubescens.J. Pharm. Res.2016102106112
    [Google Scholar]
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  • Article Type:
    Research Article
Keyword(s): benzenes; QSPR studies; rho degree; topological indices; Zagreb rho indices
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