Abstract
Ab-initio molecular dynamics has been used to investigate the SN2 reaction Cl- + ClCH2CN using two different exchange-correlation functionals. The results have been compared with available experimental data and with calculations at the MP2/6-311 + G(d,p) level of theory. As a reference, comparison has also been made with calculations for the Cl- + CH3Cl reaction, for which accurate experimental data and higher level ab-initio calculations are available. The ∼0 K energy profile has been calculated. It has been found that the minimum energy reaction pathway is characterized by the formation of a strong H-bond. Differences in the electron distribution along the pathway of the two reactions have also been discussed.
| Original language | English |
|---|---|
| Pages (from-to) | 2559-2566 |
| Number of pages | 8 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 3 |
| Issue number | 13 |
| 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). Ab-initio molecular dynamics study of the S 2 reaction Cl + ClCH CN. Physical Chemistry Chemical Physics, 3(13), 2559-2566. https://doi.org/10.1039/b101560p