Reactivity and regioselectivity in the ring opening of 2-substituted non-activated aziridines: A density functional theory based analysis

Non-activated aziridines are the aziridines with an electron-donating group at nitrogen. Conceptual Density Functional Theory (DFT) based descriptors have been used to rationalize the observed activation and regioselectivity in the ring opening of 2-substituted non-activated aziridines via aziridinium intermediate. Reactivity indices such as electrophilicity index (ω), condensed Fukui function for nucleophilic attack ( f k + ) and local electrophilicity index ( ω k + ) have adequately and efficiently rationalized the observed activation and regioselectivity.