Water assisted dehalogenation of thionyl halides in the presence of water molecules

Molecular pathways of SOCl2 hydrolysis within mono- and diaqua complexes. A quantum chemical study

“…The formation of SO 2 from SO(OH) 2 Á2HCl can occur also through the dehydration step (11). The structure of this transition state is shown in Fig.…”

“…It was used in explanations of the high hydrolysis and hydration rates of many species including SO 3 [7][8][9][10], SOBr 2 , SOF 2 [11], SF 4 [12], ClONO 2 [13], CO 2 [14,15] [22] and others. However, all such studies are usually based on the mid-level calculations of large clusters demonstrating the potential feasibility of the activation energy decrease with cluster size growth.…”