Car–Parrinello molecular dynamics of the SN2 reaction Cl− + Cl2CH2
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.