Density Functional Based Reactivity Studies on Aziridinium Ion Intermediates

Abstract

Reactivities of the aziridinium ion intermediates of six anticancer drugs belonging to the nitrogen mustard family are analysed using conceptual density functional theory based reactivity descriptors. Reactivity of the species is found to depend on di-electric of the solvent. Enthalpy, Gibbs energy and entropy of formation of aziridinium ions are analysed at different temperatures and solvents at B3LYP/6-31+G(d) level of theory. Further, the natural bond orbital (NBO) analysis is performed which seemed to be quite informative.