Affinity of aziridinium ion towards different nucleophiles: A density functional study

► Affinity of aziridinium ion towards different nucleophilic centers were studied. ► Good relationship found between interaction energy and DFT based reactivity. ► Interactions between aziridinium ion and different model nucleophiles were observed. ► Study involve gas phase as well as in aqueous phase calculations. ► DFT calculations were performed at B3LYP level of theory with three basis sets.