B3LYP calculations encounter complexes

B3LYP/6-311+- -G -level calculations have been used to predict the structure of the encounter complex (68) for the. S n2 reaction between F and methyl chloride in the presence of one molecule of water.106 Structure (68) was chosen as the encounter complex even though it does not have the lowest energy, but because it has the greatest negative charge on fluorine. Structure (69) is the encounter complex for the reverse reaction. 

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