19th Annual Student Research Conference
Science
Atom-Centered Density Matrix Propagation of an SN2 Reaction
Ashley N. Jay* and Kelly A. Daniel
Dr. Eric V. Patterson, Faculty Mentor
Atom-Centered Density Matrix Propagation (ADMP) is a form of molecular dynamics and allows a reaction to be modeled over time. A simple SN2 reaction (NH3 + CH3Cl -----> CH3NH3+ + Cl-) was modeled using ADMP at the MPW1K/MIDIY+ level of theory. This reaction was chosen for study because the molecules are small and because the ?Erxn (gas phase) and ?Erxn (aqueous phase) are very different (117.00 kcal/mol and -21.27 kcal/mol respectively), suggesting that dramatic differences in the gas phase and solution phase trajectories should be observed. The results showed that 51.6% went to reactants and 48.4% went to products in the aqueous phase and that 84.0% went to reactants and 16.0% went to products in the gas phase, supporting the conclusion that solvated trajectories are properly computed by the ADMP method.
Keywords: ADMP, SN2, Computational , Molecular Dynamics
Topic(s):Chemistry
Presentation Type: Oral Paper
Session: 41-4
Location: VH 1408
Time: 2:00