Dynamic calculations reactions, methyl chlorid

Most of these theoretical investigations have been carried out using methyl compounds as the substrate. For example, the Sn2 reaction between OFT and methyl chloride has been investigated for non-linear and linear collisions using ab initio molecular dynamics calculations.105 The potential energy surface was calculated at the MP2/6-311-I— -G(2df,2pd) level of theory and the collision energy was set at 25 kcal mor1. The results for 495 trajectories indicated that the reactants pass from the initial encounter complex to the transition state in 0.02 ps and to the product encounter... 

A similar approach was used by Johnston, Rossky and coworkers [237-239] who studied the Sj, 2 reaction of methyl chloride with a chloride ion in supercritical water, via molecular dynamics simulations and continuum electrostatic calculations. This work is discussed by Johnston elsewhere in this volume. 

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