DFT study of 1,3-dipolar cycloaddition of azomethine imines with electron deficient dipolarophiles acrylonitrile, methylpropenoate, and dimethylmaleate

► Theoretical study of selectivity in respect of 13DC of azomethine imine with three selected dipolarophiles. ► Transition State optimization followed. ► Electrophilicity and nucleophilicity indexes employed for explaining selectivity. ► Theoretical calculation of rate constants. ► Activation barriers and asynchronicity of cycloadditions studied.