Abstract
Abstract Ground state properties of methyl-2-carbomethoxy-3-dimethylaminoacrylate 4, and methyl-2-carbomethoxy-3-(1-aziridino) acrylate 5 were calculated by semiempirical methods and found to be in good agreement with the experiment. Barriers to rotation about the CC double bond and the C-N single bond were also calculated, allowing for structure relaxation in the transition state. A comparison of the calculated and experimental barriers to rotation shows good agreement for the rotation about the C-N bond and poor agreement for the rotation about the CC bond. This discrepancy is explained in terms of solvent stabilization of the polar transition state.
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