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 |
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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