Article ID Journal Published Year Pages File Type
5395023 Computational and Theoretical Chemistry 2011 6 Pages PDF
Abstract
► 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.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Affinity of aziridinium ion towards different nucleophiles: A density functional study
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