Atomistic dynamics of elimination and nucleophilic substitution disentangled for the F^- + CH₃CH₂Cl reaction.

ABSTRACT: Chemical reaction dynamics are studied to monitor and understand the concerted motion of several atoms while they rearrange from reactants to products. When the number of atoms involved increases, the number of pathways, transition states and product channels also increases and rapidly presents a challenge to experiment and theory. Here we disentangle the dynamics of the competition between bimolecular nucleophilic substitution (S_N2) and base-induced elimination (E2) in the polyatomic reaction F^- + CH₃CH₂Cl. We find quantitative agreement for the energy- and angle-differential reactive scattering cross-sections between ion-imaging experiments and quasi-classical trajectory simulations on a 21-dimensional potential energy hypersurface. The anti-E2

SUBMITTER: Meyer J 

PROVIDER: S-EPMC7611763 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature