TY - JOUR
T1 - One transition state leading to two product states
T2 - Ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride
AU - Yamataka, Hiroshi
AU - Aida, Misako
AU - Dupuis, Michel
PY - 1999/2/12
Y1 - 1999/2/12
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(98)01440-7
DO - 10.1016/S0009-2614(98)01440-7
M3 - Article
AN - SCOPUS:0000248299
VL - 300
SP - 583
EP - 587
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -