Carbon Dioxide Capture, Activation, and Utilization: Insights from Experimental and Computational Techniques

This Thesis addresses the challenge of rising atmospheric CO2. It integrates experimental and computational approaches to explore CO2 utilization, capture, and activation, key strategies for emission control and circular economy advancement. First, CO2 utilization is investigated in the glycolysis and aminolysis of esters, relevant for polyesters recycling. Model compounds optimize reaction conditions, while Density Functional Theory provides mechanistic insights. Results show CO2 enhances these processes, though its source must be tailored to the nucleophile. PET depolymerization into bis(hydroxyethyl) terephthalate is also explored. Next, CO2 capture focuses on greener liquid sorbents. A novel sorbent from PET upcycling is synthesized, offering efficient CO2 absorption with reduced waste. Finally, CO2 activation via monomeric gold hydrides is studied, investigating the influence of ligand electronic properties on the reactivity of gold(I) complexes with CO2. The goal is to establish guidelines for ligand design, supported by computational insights into reaction mechanisms. This work highlights the importance of integrated strategies in CO2 management, contributing to the scientific and technological understanding of sustainable carbon utilization.