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The mechanism of the Diels-Alder reaction between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene has been investigated with the AM1 semiempirical method. Stationary points for two reactive channels, endo-cis and exo-cis, have been characterized. The role of the Lewis acid catalyst has been modeled taking into account the formation of a complex between Zn 2+ and the carbonyl...
The molecular mechanisms for the addition of dimethyl acetylenedicarboxylate to 1-methyl-2-vinylpyrrole have been investigated using PM3 semiempirical procedure and ab initio method at HF/3-21G basis set level both in vacuo and CHCl 3 solvent. Two competitive mechanisms can existin vacuo : an asynchronous concerted and a stepwise mechanism. The solvent reaction field was found to have a...
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