Spectroscopy analyses of polyurethane/polyaniline IPN using computational simulation (Amber, MM+ and PM3 method)

Norma-Aurea Rangel-Vazquez, Carlos Sánchez-López, Francisco Rodríguez Felix
2014 Polímeros  
The polyurethane (PU)/polyaniline (PANI) IPN, at three composition ratios (95/05, 75/25, 60/40), were analyzed, after the action of the urease enzyme, by means of the Hyperchem 8v software. Theoretical analysis of Gibbs free energy, FTIR, and 13 C-NMR were done. The generation of functional groups due to hydrolysis was analyzed by FTIR. The 13 C-NMR spectra of the three ratios showed a superposition of the individual spectra of PU and PANI and an appreciable decrease of the signals due to the
more » ... ignals due to the action of the urease enzyme. The orbits showed that the electron density of the HOMO (Highest Occupied Molecular Orbital) is predominantly localized on the C-C bond, indicating that the binding of PU/PANI with the urease enzyme contains a vacant d-orbital. It is concluded that the adsorption of the urease enzyme increases the degree of hydrolysis of the IPN.
doi:10.1590/0104-1428.1496 fatcat:krhbmwtjfjecjbowsjeslxwihi