Quantumchemical study of the 2+3 cycloaddition of nitroethene with (Z)-C,N-diphenylnitrone

摘要

Global and local reactivity indexes indicate polar character of the [2+3] cycloaddition of nitroethene to (Z)-C,Ndiphenylnitrone. The regioselectivity of these reaction is determined by the attack of oxygen-centered nucleophilic site of the nitrone on b-carbon atom in nitroethene. This is confirmed by B3LYP/6-31G(d) simulations of the reaction pathways.