We are performing a in silico study on the replacement of carbon fragments in the parent Diels-Alder cycloaddition involving 1,3-butadiene and ethylene. The overall goal is to determine mechanistic preferences and reaction energetics for hypothetical derivatives of 1,3-butadiene and ethylene in which carbons are replaced by isolobal metal fragments. We will present the study focusing on the effect of rhodium fragments replacing the CH2 and CH fragments in either butadiene or ethylene.

Theoretical study of the metalla-Diels-Alder cyclizations: An examination of the effect of RH replacement of CH2 and CH in ethylene and 1,3-butadiene via the isolobal analogy

250th National Meeting (2015)

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