Abstract
A MP2/6-31G* direct dynamics simulation is used to study the dynamics of the central barrier [Cl-C2H5-ClI- for the Cl- + C2H5 SN2 reaction. The majority of the trajectories move off the central barrier to form the Cl -C2H5Cl--C2H 5Cl complex and appear to undergo efficient IVR as assumed by RRKM theory. However, some of the trajectories move directly to products without forming the complex, a non-RRKM result. A hydrogen atom link-atom QM/MM model is described for studying the dynamics of [X-CH2R-Y]- central barriers with the -R substituent. The model is used to calculate vibrational frequencies for the [Cl-C2H5-Cl]- central barrier.
Original language | English |
---|---|
Pages (from-to) | 891-899 |
Number of pages | 9 |
Journal | Canadian Journal of Chemistry |
Volume | 82 |
Issue number | 6 |
DOIs | |
State | Published - Jun 2004 |
Keywords
- Central barrier dynamics
- Direct dynamics classical trajectories
- QM/MM model
- RRKM theory
- S2 reaction dynamics