Elimination of dihydrogen from collision-activated alkoxide negative ions in the gas phase. An ab initio and isotope effect study

Abstract

Ab initio calculations indicate the loss of H₂ from the exoxide negative ion to be a stepwise process in which the key intermediate is the ‘long-lived’ species [H^–⋯ HCH₂CHO]; deuterium isotope effects which are observed for the collision-induced eliminations of H₂ and HD from deuteriated ethoxide ions support the operation of a stepwise reaction.