Fractal configurations of zigzag hexagonal type coronoid molecules: Graph-theoretical modeling and its impact on physicochemical behavior

Abstract Coronene, a benzenoid compound, holds significant potential for applications in diverse fields, including organic chemistry, materials science, and pharmaceuticals. This study focuses on the structural analysis of Zigzag Hexagonal Coronene Fractal (ZHCF), a unique molecular configuration with significant implications for materials science and nanotechnology. Utilizing topological indices across two-dimensional chemical structure networks, we evaluate critical physicochemical properties of these molecules. Analytical expressions for a wide range of connection number-based topological descriptors are derived, enabling the prediction of properties such as entropy, enthalpy of vaporization, boiling point, and the acentric factor. The use of these mathematical tools provides a deeper understanding of the molecular connectivity and distribution patterns within the ZHCF framework, revealing insights into its stability and potential functionality. The results demonstrate how these indices can effectively capture the structural nuances of complex molecular graphs, aiding in the rational design of advanced nanomaterials with improved optical and electronic properties. This research not only showcases the predictive power of topological descriptors but also highlights the potential applications of coronoid-based structures in creating high-performance materials for various technological and scientific advancements. The findings pave the way for future exploration of coronoid structures in developing innovative solutions across diverse fields.