Domingo, Luis R.; Pérez Ruiz, Raúl; Arguello, Juan Elias; Miranda Alonso, Miguel Ángel(American Chemical Society, 2011-06)
The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism ...