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Type: Artigo de periódico
Title: Gas-phase nucleophilic reactions in SO2F2: experiment and theory
Author: Morgon, NH
Linnert, HV
deSouza, LAG
Riveros, JM
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.
Country: Holanda
Editor: Elsevier Science Bv
Citation: Chemical Physics Letters. Elsevier Science Bv, v. 275, n. 41795, n. 457, n. 462, 1997.
Rights: fechado
Identifier DOI: 10.1016/S0009-2614(97)00782-3
Date Issue: 1997
Appears in Collections:Unicamp - Artigos e Outros Documentos

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