Abstract
We describe a vector-projection method to identify inversion and retention mechanisms in SN2 reactions and a transition state (TS) attack-angle-based approach allowing the separation of the front-side attack and double-inversion retention trajectories by following the leaving group backwards to the TS regions characterized by attack angles of 40–100° and 120–180°, respectively. The methods are tested for the F−+CH3Cl/CH3I SN2 reactions, revealing that double inversion is the dominant retention mechanism at low collision energies and the time-based separation of the front-side attack (fast, direct) and double-inversion (slow, indirect) pathways is only unambiguous for F−+CH3Cl.
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