Abstract
Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O.- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2- like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a two-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The two-step process depends on the amount of energy that goes into the C-C stretching mode.
| Original language | English |
|---|---|
| Pages (from-to) | 310-316 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 353 |
| Issue number | 3-4 |
| DOIs | |
| Publication status | Published - Feb 19 2002 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations. / Yamataka, Hiroshi; Aida, Misako; Dupuis, Michel.
In: Chemical Physics Letters, Vol. 353, No. 3-4, 19.02.2002, p. 310-316.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations
AU - Yamataka, Hiroshi
AU - Aida, Misako
AU - Dupuis, Michel
PY - 2002/2/19
Y1 - 2002/2/19
N2 - Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O.- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2- like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a two-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The two-step process depends on the amount of energy that goes into the C-C stretching mode.
AB - Ab initio molecular dynamics simulations were carried out for the borderline reaction pathways in the reaction of CH2O.- with CH3Cl. The simulations reveal distinctive features of three types of mechanisms passing through the SN2- like transition state (TS): (i) a direct formation of SN2 products, (ii) a direct formation of ET products, and (iii) a two-step formation of ET products via the SN2 valley. The direct formation of the ET product through the SN2-like TS appears to be more favorable at higher temperatures. The two-step process depends on the amount of energy that goes into the C-C stretching mode.
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U2 - 10.1016/S0009-2614(02)00041-6
DO - 10.1016/S0009-2614(02)00041-6
M3 - Article
AN - SCOPUS:0037133102
VL - 353
SP - 310
EP - 316
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -