Brasil
| Artículos de revistas
Gas-phase nucleophilic reactions in SO2F2: experiment and theory
Registro en:
Chemical Physics Letters. Elsevier Science Bv, v. 275, n. 41795, n. 457, n. 462, 1997.
0009-2614
WOS:A1997XV88800004
10.1016/S0009-2614(97)00782-3
Autor
Morgon, NH
Linnert, HV
deSouza, LAG
Riveros, JM
Institución
Resumen
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. 275 41795 457 462