ARTICLE INFO

ABSTRACT

Received date: 03/08/2015

Accepted date: 08/08/2016

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

Cited as: Nhat, P.V., 2016. A quantum chemical study of interactions between AU₃^– anion and amino acids. Can Tho University Journal of Science. Vol 3: 108-115.