Unexpected steric hindrance failure in the gas phase F^- + (CH₃)₃CI S_N2 reaction.

ABSTRACT: Base-induced elimination (E2) and bimolecular nucleophilic substitution (S_N2) reactions are of significant importance in physical organic chemistry. The textbook example of the retardation of S_N2 reactivity by bulky alkyl substitution is widely accepted based on the static analysis of molecular structure and steric environment. However, the direct dynamical evidence of the steric hindrance of S_N2 from experiment or theory remains rare. Here, we report an unprecedented full-dimensional (39-dimensional) machine learning-based potential energy surface for the 15-atom F^- + (CH₃)₃CI reaction, facilitating the reliable and efficient reaction dynamics simulations that can reproduce well the experimental outcomes and examine associa

SUBMITTER: Lu X 

PROVIDER: S-EPMC9338938 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature