Quantum Chemical Studies on Reactivity of Glycine, Leucine and Aniline towards Nucleophilic and Electrophilic Attacks with Iron

Semiemperical and density functional methods (DFT) have been used to predict the reactivity of some amino acids (leucine, aniline and glycine) towards electrophilic and nucleophilic attacks with iron (Fe). Both methods reveal that the reactivity of the the three amino acids studied decreases in the order, leucine > aniline > glycine. The sites for nucleophilic attack are the carbon atom (C-7), the nitrogen atom (N-5) and the nitrogen atom (N-5) for leucine, aniline and glycine respectively while the sites for electrophilic attack are the carboxyl functional group for leucine, aniline and glycine respectively. Molecular orbital diagrams have been used to represent the information obtained from DFT study. The results obtained from the study indicated that DFT and quantum chemical principles can be used to predict the reactivity of leucine, aniline and glycine towards electrophilic and neuclophilic attacks.