DUGi

Caracterització de catalitzadors amb capacitat per fixar el CO2

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@10256@@26224

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

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