This work reports experimental and computational studies of polyurethanes depolymerization from industrial waste through a reaction with potassium hydroxide. A computational study was performed to identify the chemical reaction mechanism, which is more difficult to determine experimentally. Kinetic and thermodynamic parameters of activation process were also obtained by theoretical calculations. An experimental procedure led to products identified by 13C solid‐state NMR analysis, which agree to the computational study. A small variation of less than 5% in the activation energy values found between the data obtained through theoretical calculations and experimental methods suggests that the described computational procedure is enough to describe the process in a satisfactory manner.
Organic chemistry is a theme not so easy to understand by undergraduating students. The motivation of this work was carried out computational study of three different molecules by molecular modeling using classic and semi-empirical methods besides open-source softwares. The optimized structures were visualized through 3D representations which made the study more understanding. Physical chemistry properties were extracted from all molecules. For the molecule one there was good correlation between the calculation methods. For the molecule two and more complex structures like molecule three and four there was possible influence of steric effect showing that each method is applicable for each study system.
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