Molecular Orbital Calculations for the Claisen Rearrangement
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This thesis is an attempt to correlate theoretical and experimental results for the Claisen rearrangement for cases in which the ortho positions to which the allyl group rearranges are not equivalent. Calculations of various reactivity indices were done for 2-allyloxy~napthalene, for which the experimental results of the Claisen rearrangement are known, and for 6-allyloxybenzofuran. In the latter instance, the compound is being synthesized so the Claisen rearrangement can be run with it. Although experimental results were predicted for these compounds, the hope is that this work is only a basis for future work. If calculations and experimental work can be done for several molecules, a general pattern may result which will enable more sound conclusions to be made than can be done with two compounds.