Pham Vu Nhat *

* Correspondence: Pham Vu Nhat (email:

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Quantum chemical calculations are employed to examine the interactions of the Au3– cluster in its negatively charged states with several small amino acids. Thermodynamic parameters, electronic structures, bonding characteristics and spectroscopic properties of the resulting complexes are investigated in the framework of density functional theory (M06-2X functional) along with correlation consistent basis sets, namely aug-cc-pVTZ-PP for Au and aug-cc-pVTZ for nonmetals. Computed results show that these interactions are characterized by the nonconventional H-bonds N–H⋯Au and O–H⋯Au. In addition, the forming of the nonconventional H-bonds is likely to accompany with a charge transfer from Au3− to the bimolecular species.
Keywords: Density functional theory, gold clusters, amino acids, nonconventional hydrogen bonding, charge transfer

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