Quantum chemistry study on modification of poly (styrene-co-maleic anhydride) with 5-amino-4-imidazole carboxamide

The imidization reaction of modified Poly (styrene-co-maleic anhydride) (SMA) with 5-amino-4-imidazolecarboxamide can be occurred via two different amino nucleophilic sites to afford the poly (styrene-co-maleimide)(SMI). These two reaction modes were assessed comparatively from the structural and electronic viewpoints, using thequantum chemistry computations. For this purpose, the mathematical properties of electron density functions werecalculated and analyzed topologically using density functional theory (DFT) and quantum theory of atoms in molecules(QTAIM) indicators. In overall, all of our calculated quantum chemical results approve the more electronic propensityto generate SMI-N-Amine maleimide compound. This theoretical feature as a firm basis usable for the highexperimental affordance in producing SMI-N-Amine maleimide compound as poly (styrene-co-maleimide) (SMI).

کلیدواژه ها:

5-Amino-4-imidazole carboxamide ، SMI ، DFT ، QTAIM approach