Effect of external electric field on aziridinium ion intermediate: A DFT study

Abstract

We have analyzed the effect of external electric field on the aziridinium ion intermediate of mustine drug molecule using conceptual density functional theory based reactivity descriptors. The aziridinium ion intermediate is formed during the alkylation of DNA by mustine, a member of the nitrogen mustard family. This species experiences a field exerted by polarity of the solvent and metal ions present in body fluids (in extra- and intra-cellular fluids, blood etc.). The stability and reactivity of the aziridinium ion is monitored by studying some density based reactivity descriptors in the presence of external electric fields. Further, shifting of the reactive center (i.e., the LUMO) of the drug intermediate with variation in the electric field was observed. In addition, the maximum hardness and minimum electrophilicity principles were analyzed.