Topological analysis of dendrimers for CO₂ adsorption: insights into Zagreb and Randić Indices

Global warming poses a significant threat to the planet, primarily driven by the excessive accumulation of carbon dioxide (CO₂) in the atmosphere. To mitigate this issue, various CO₂ adsorbents have been developed to capture and store the gas from the environment effectively. Among these, dendrimer-based adsorbents have emerged as promising materials due to their highly branched nanostructures, which enhance their adsorption and storage capabilities. Dendrimers consist of a well-defined inner core with multiple branching layers, and their unique structural variations influence their physicochemical properties. Topological indices provide mathematical representations of molecular structures and are instrumental in predicting the chemical and physical properties of compounds. In this study, we analyzed the topological indices of four different types of dendrimers: melamine-based dendrimers, Poly (amido amine) (PAMAM) dendrimers with a triethanolamine core, and P-dendrimers categorized into (1–Gx) and (2–Gx) generations. Specifically, we focus on two widely used topological indices, the Zagreb index and the Randić index, to evaluate these dendrimer structures. The computed indices offer valuable insights into the molecular characteristics of these dendrimers, aiding in the prediction of their adsorption efficiency and other physicochemical properties. The findings of this study contribute to the understanding of dendrimer-based CO₂ adsorbents and their potential applications in carbon capture technologies, paving the way for future advancements in environmentally sustainable solutions.