A DFT computational study of the molecular mechanism of 3 + 2 cycloaddition reactions between nitroethene and benzonitrile N-oxides

摘要

DFT calculations were performed to shed light on the molecular mechanism of [3 + 2] cycloadditions of simple conjugated nitroalkenes to benzonitrile N-oxides. In particular, it was found that these processes proceed by a one-step mechanism through asynchronous transition states. According to the latest terminology, they should be considered polar but not stepwise processes.