Caracterització de catalitzadors amb capacitat per fixar el CO2

Abstract

The project seeks to offer a sustainable methodology for synthesizing cyclic organic carbonates

through the cycloaddition of carbon dioxide (CO2) to epoxides under mild pressure and

temperature conditions. The study employs a comprehensive approach, integrating

experimental and computational methods. The computational aspect involves Density

Functional Theory (DFT) calculations using Gaussian 16 and ChemCraft software. The molecular

mechanisms are explored by designing the reaction mechanism and identifying various

transition states. The optimization of molecular structures considers the solvent effect, reaction

conditions, and employs GGA and PB86.

Results provide insights into the thermodynamics and kinetics of the reaction, focusing on

epoxide substrates with different substituents. The study reveals detailed information on

activation energies, stability of intermediates, and other relevant parameters. The analysis

includes a comparison of various substituents, such as methyl, tert-butyl, phenyl, and

trifluoromethyl groups, in its impact on the kinetics. The study emphasizes the importance of

understanding both the electronic and steric effects in designing efficient catalytic systems for

this synthesis