The results of the analysis of ab initio molecular dynamics simulations of the transition state of a bimolecular nuclear substitution reaction in water are discussed and a lower limit for the life-time of the hydrogen bonded interactions between the halogens and the surrounding water molecules is estimated. A new function is introduced to compute a lower estimate of the H-bond life-time and compared with the results of the traditional one.
- Bimolecular nucleophilic substitution
- Electron Localisation Function
- Molecular dynamics simulations
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry