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 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Yamataka, H., Aida, M., & Dupuis, M. (2002). Analysis of borderline substitution/electron transfer pathways from direct ab initio MD simulations. Chemical Physics Letters, 353(3-4), 310-316. https://doi.org/10.1016/S0009-2614(02)00041-6