Combinatorial chemistry & high throughput screening · 2025
Modeling the Physico-Chemical Characteristics of Benzenes through the Application of Zagreb Rho Indices.
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Ciftci Idris
Аннотация
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.
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.