Abstract
Ab initio molecular dynamics calculations are reported for the SN2 reaction Cl- + Cl2CH2. By inspection of the electronic distribution along the reaction profile the formation of a weak H-bond with the incoming chloride ion is demonstrated. It has also been found that the recently proposed HCTH functional gives a suitable semi-quantitative description of this reaction.
| Original language | English |
|---|---|
| Pages (from-to) | 4870-4873 |
| Number of pages | 4 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 3 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - 2001 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics
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Pagliai, M., Raugei, S., Cardini, G., & Schettino, V. (2001). Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2
. Physical Chemistry Chemical Physics, 3(22), 4870-4873. https://doi.org/10.1039/b105617b