The gas-phase metal affinities of glycine and alanine for Liq, Naq and Cuq 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 Cuq to Liq and Naq 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 Liq, Naq and Cuq prefer a bidentate coordination, bonding with both nitrogen and oxygen atoms of amino acids.

Gas-phase metal ion (Li+, Na+, Cu+) affinities of glycine and alanine

MARINO, Tiziana;RUSSO, Nino;TOSCANO, Marirosa
2000-01-01

Abstract

The gas-phase metal affinities of glycine and alanine for Liq, Naq and Cuq 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 Cuq to Liq and Naq 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 Liq, Naq and Cuq prefer a bidentate coordination, bonding with both nitrogen and oxygen atoms of amino acids.
2000
metal ion affinity; glycine and alanine; density functional theory
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11770/132624
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