Atomistic Mechanisms for Gas Phase X- +CH3Y -----> XCH3 + Y- SN2 Reactions. Dynamics With and Without X- Solvation

September 4, 2015

William Hase

This seminar will present chemical dynamics simulations, which study the motions of atoms during the course of a chemical reaction. The simulations describe how the reaction occurs at the atomistic level, identifying the fundamental reaction mechanisms.  The simulation results may be compared with those from experiment such as rate constants, the yields of different reaction products, and the energies in the reaction products. The detailed dynamics of gas phase SN2 nucleophilic substitution reactions will be discussed .1,2
1.  P. Manikandan, J. Zhang and W. L. Hase, Chemical Dynamics Simulations of X- + CH3Y → XCH3 + Y- Gas-Phase SN2 Nucleophilic Substitution Reactions. Non-Statistical Dynamics and Non-Traditional Reaction Mechanisms, J. Phys. Chem. A 116, 3061-3080 (2012).           
2.  J. Xie, R. Otto, J. Mikosch, J. Zhang, R. Wester, and W. L. Hase, Identification of Atomic-Level Mechanisms for Gas-Phase X- + CH3Y SN2 Reactions by Combined Experiments and Simulations, Acc. Chem. Res. 47, 2960-2969 (2014).