DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the presence of 1,3-dimethylimidazolium cation takes place much faster than in the case of the non-catalyzed process. Additionally, our calculations suggest one-step polar mechanism of title reactions.

Preliminary experiments shows, that [3+2] cycloadditions reactions proceeds with full regioselectivity and high stereoselectivity. In consequence, 3,4-trans-2-methyl-3-(3,4,5-trimethoxyphenyl)-4-halo-4-nitroisoxazolidines are forming as predominantly (or sole) products. Additionally, prognosis for the synthesized compounds to be potential ingredients of drugs is good.