R. Otto

TL;DR: The dynamics of the SN2 reaction of Cl– + CH3I were uncovered in detail by using crossed molecular beam imaging and reveal an indirect roundabout reaction mechanism involving CH3 rotation.

TL;DR: This work probes the influence of individual solvent molecules on reaction dynamics and presents results on the atomistic dynamics of a microsolvated chemical reaction--the fundamentally important nucleophilic substitution reaction.

TL;DR: The current Account reviews recent collaborative studies involving molecular beam ion-imaging experiments and direct (on-the-fly) dynamics simulations of the SN2 reactions for which Cl(-, F(-), and OH(-) react with CH3I and finds there was a transition from an indirect, nonstatistical, complex forming mechanism, to a direct mechanism, as either the vibrational and/or relative translational energy of the reactants was increased.

TL;DR: In this article, the atomic-level dynamics for the F− + CH3I → FCH3 + I− SN2 nucleophilic substitution reaction at 0.32 eV collision energy were studied.

TL;DR: These direct chemical dynamics simulations at the DFT/B97-1 level of theory show that the reaction is dominated by three atomic-level mechanisms, an indirect reaction proceeding via an F(-)-HCH2I hydrogen-bonded complex, a direct rebound, and a direct stripping reaction.