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|Type:||Artigo de periódico|
|Title:||Gas-phase nucleophilic reactions in SO2F2: experiment and theory|
|Abstract:||The gas-phase ion-molecule reactions of simple anions (HO-, CH3O-, NH2-) with SO2F2 proceed with rate constants close to the collision limit. The energy surface for the OH-/SO2F2 reaction has been characterized by ab initio calculations using basis functions adapted for a pseudopotential and corrected for anionic systems by the generator coordinate method (GCM) at the QCISD(T)/(ECP/TZV/GCM) level. The calculations indicate that reaction occurs by initial addition of the anion to SO2F2 to form a hypervalent sulfur species. The high efficiency of the reaction is associated with a low energy barrier separating the initial adduct from the product side ion-neutral complex. (C) 1997 Elsevier Science B.V.|
|Editor:||Elsevier Science Bv|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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