The mechanism of formation of 2,5-diketopiperazine upon pyrolysis of proline at 300ºC was theoretically studied by means of DFT calculations (wB97XD/6-311g(d,p)). All transition states and minimum energy structures involved were optimized, and thermodynamic parameters were theoretically estimated...El mecanismo de formación de 2,5-dicetopiperazina tras la pirólisis de prolina a 300ºC se estudió teóricamente mediante cálculos de DFT (wB97XD / 6-311g (d, p)). Todos los estados de transición y las estructuras de energía mínima involucradas se optimizaron, y los parámetros termodinámicos se estimaron teóricamente ...