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Title: Quantum Chemical Studies On Reactivity of Some Amino Acids towards Electrophilic and Nucleophilic Attack with Iron
Authors: Ekwumemgbo, P. A.
Eddy, N. O.
Omoniyi, K. I.
Keywords: Quantum Chemical Studies,
Amino Acids,
Nucleophilic Attack,
Issue Date: Mar-2013
Abstract: Semiemperical and density functional methods (DFT) have been used to predict the reactivity of some amino acids (alanine, glycine and leucine) towards electrophilic and nucleophilic attacks with iron (Fe). Both methods revealed that the reactivity of the three amino acids studied decreases in the order leucine> alanine > 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, alanine and glycine respectively, while the sites for electrophilic attack are the carboxyl functional group for leucine, alanine 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, alanine and glycine towards electrophilic and neuclophilic attacks.
Description: postprint journal article
Appears in Collections:Postprint Journal Articles

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