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DOI: 10.1039/A900380K (Paper) Reference Section for: J. Chem. Soc., Perkin Trans. 2, 1999, 1465-1468

Examples of SN2 reactions with small or non-existent energy barriers

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Einar Uggerud

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[hair space]° = 6.9 kJ mol–1, while the others have no energy barrier. These findings are discussed in the light of Marcus theory.

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