Density functional based reactivity studies on aziridinium ion intermediates

Department of Chemistry, Arya Vidyapeeth College, Guwahati-781 016, Assam, India

E-mail : prdpbhatta@yahoo.com

Manuscript received online 08 December 2012, accepted 24 January 2013

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 dielectric of the solvent. Enthalpy, Gibbs energy and entropy of formation of aziridinium ions are analysed at different temperatures and solvents at 83LYP/6-31+G(d) level of theory. Further, the natural bond orbital (NBO) analysis is performed which seemed to be quite informative.