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Electrostatic Switching between S N 1 and S N 2 Pathways

Yu, Li-Juan; Coote, Michelle


A test set 264 nucleophilic substitution reactions was studied via accurate quantum chemical reactions to establish the relative preferences for SN1 versus SN2 mechanisms. In low polar solvents, reactions involving anionic nucleophiles and leaving groups favored SN2 pathways. In contrast, SN1 is preferred for those reactions involving neutral nucleophiles and leaving groups except where the carbocation intermediates are exceptionally unstable. For neutral nucleophiles and anionic leaving...[Show more]

CollectionsANU Research Publications
Date published: 2018-12-19
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/acs.jpca.8b11579
Access Rights: Open Access


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