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7547529 
Journal Article 
Density functional based reactivity studies on aziridinium ion intermediates 
Neog, B; Sarmah, N; Sinha, S; Bhattacharyya, PK 
2013 
Yes 
Journal of the Indian Chemical Society
ISSN: 0019-4522 
90 
12 
2231-2236 
WOS:000209279900010 
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 B3LYP/6-31+ G(d) level of theory. Further, the natural bond orbital (NBO) analysis is performed which seemed to be quite informative.