The theoretical investigation of hydrotreatment of pyrrolidine without catalyst and with three catalysts of hydrotreating such as the tungsten disulfide, the zinc chloride and the aluminum chloride, was performed. The calculations were carried out by ab initio methods MP2 and DFT/B3LYP in 6-31G* and Lanl2DZ basis sets. The experimental conditions taken into account by the calculations were 40 bars and 523 K. The elimination of the heteroatom source under NH3 form was modeled in two successive hydrogenolysis stages, which produced butan-1- amine and butane respectively. The lowest activation energy of the reaction was obtained with zinc chloride. The Infrared spectra calculated by TDHF/aug-cc-pVDZ method, for the various chemical systems, before and after their transformations, made it possible to propose a mechanism of reaction.
