Abstract
The molecular mechanism of [3 + 2] cycloaddition (32CA) process between selenyl analog of the (Z)-C,N-diphenylnitrone and nitroethene was examined on the basis of the M06-2X/6-311 + G(d)(PCM) calculations. It was found that kinetic factors favor the formation of 4-nitro substituted cycloadducts in the reaction course. Additionally, the DFT computational study highlights the evidently polar nature of the title reaction. The mechanistic study also confirms the possibility of the existence of a zwitterionic intermediate in the reaction environment.
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