Abstract
AbstractThe reaction of hydroxide with epichlorohydrin in the gas phase was investigated with ab initio calculations. Three mechanisms were examined, each corresponding to nucleophilic attack at a different carbon atom of the substrate. It was determined that through attack at the ring methylene position was favored, whereas attacks at the alkyl methylene or ring methine positions were found to have larger activation energies. These results are consistent with experimental results found in the literature. Copyright © 2004 John Wiley & Sons, Ltd.
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