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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Atomic and Molecular Physics, and Optics