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 Double Inversion Mechanism of F- + CH3I Reaction

Following are animations of trajectories that are initiated at [FH---CH2I]- transition state (TS0) by quasiclassical sampling (ZPE included). The structure of TS0 is displayed in the cover picture. The intrinsic reaction coordinate (IRC) associated with TS0 follow proton transfer potential energy curve, not SN2 double inversion (SN2-DI) potential curve proposed before. However, SN2 products with double inversion are formed in the simulation. This work also shows that the double inversion IRC mechanism should connect the proton transfer (PT) and SN2-DI IRCs, which are much more complex than the proposed before. Direct and most important indirect mechanism of SN2-DI products under 10.0 kcal/mol excess TS0 energy are shown below. Two important indirect mechanism of SN2 single inversion (SN2-SI) products are also shown below for comparision.

Trajectories Animated