Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 583-587 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 300 |
| Issue number | 5-6 |
| Publication status | Published - Feb 12 1999 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
One transition state leading to two product states : Ab initio molecular dynamics simulations of the reaction of formaldehyde radical anion and methyl chloride. / Yamataka, Hiroshi; Aida, Misako; Dupuis, Michel.
In: Chemical Physics Letters, Vol. 300, No. 5-6, 12.02.1999, p. 583-587.Research output: Contribution to journal › Article
}
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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UR - http://www.scopus.com/inward/citedby.url?scp=0000248299&partnerID=8YFLogxK
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 -