DFT Study of the Aziridine Polymerization in Acid Medium

摘要

A theoretical study of the catalytic polymerization of aziridine (C2H5N), in acid medium, was carried out. The acid medium was modeled by a proton H+ which was used as a catalyst. The quantum chemical calculations were performed by the DFT/B3LYP method in the Lanl2DZ basis set. The products of successive reactions have been as formula (C2H5N)n, where the order of polymerization (n) took values from 2 to 11. They were from the N-mono (1-amino-ethyl) aziridine to the N-deca (1-amino-ethyl) aziridine, respectively. On the basis of numeric results obtained, a mechanism was proposed for each reaction of polymerization process.