Abstract
As the well known protonated cyclopropanes’ present calculations confirm the existence of acetylated cyclopropanes, we describe the structure of edge- and corner-acetylated cyclopropanes rising from the energetically favored addition of acetyl cation to cyclopropanes. Some of those explain the few available experimental results concerning the acetylation reaction of cyclopropanes. Structures have been calculated at the B3LYP/6-311++G(3df,3pd) and MP2/6-311++G(3df,3pd) levels of theory in ideal gas and in dichloromethane as solvent. Transition state geometries in ideal gas and in dichloromethane as solvent were confirmed by intrinsic reaction coordinate (IRC) calculations.
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