Abstract
The gas-phase metal affinities of glycine and alanine for Li +, Na + and Cu + ions have been determined theoretically employing the hybrid B3LYP exchange-correlation functional and using extended basis sets. All computations indicate that the metal ion affinity (MIA) decreases on going from Cu + to Li + and Na + for both the considered amino acids. The absolute MIA values are close to the experimental counterparts with the exception of lithium for which a deviation of about 7 kcal/mol at the B3LYP level is obtained. The optimized structures indicate that Li +, Na + and Cu + prefer a bidentate coordination, bonding with both nitrogen and oxygen atoms of amino acids.
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