Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine.
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.
Marino
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T
Dipartimento di Chimica, Universita' della Calabria, Italy.
Russo
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N
Toscano
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M
D000409:Alanine / Q000737:chemistry*; D002151:Calorimetry; D003300:Copper / Q000737:chemistry*; D005740:Gases; D005998:Glycine / Q000737:chemistry*; D007700:Kinetics; D008094:Lithium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D012964:Sodium / Q000737:chemistry*
D005740:Gases; D003300:Copper; D008094:Lithium; D012964:Sodium; D000409:Alanine; D005998:Glycine