Examples of SN2 reactions with small or non-existent energy barriers
Abstract
The potential energy profiles of the following SN2 reactions were obtained using the G2 quantum chemical method: H3N + CH3OH2+→+H3NCH3 + H2O, H2O + CH3FH+→+H2OCH3 + FH and H3N + CH3FH+→+H3NCH3 + FH. The activation energy for the first is only ΔE° = 6.9 kJ mol–1, while the others have no energy barrier. These findings are discussed in the light of Marcus theory.