Ab initio molecular dynamics (MD) simulations for the reaction of formaldehyde radical anion and methyl chloride indicate that trajectories starting from a well-characterized single transition state reach either an electron-transfer (ET) product or a C-substituted SN2 product. The two kinds of trajectories have different characteristics. Trajectories which lead to the SN2 product state are simple, with C-C bond formation and C-Cl bond breaking essentially completed within 50 fs. By contrast, trajectories leading to the ET product are more complex with a sudden electron reorganization taking place around 15-30 fs; the major bonding changes and electron and spin reorganization are completed after 250 fs.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry