A quantum chemical study of interactions between AU3– anion and amino acids

Pham Vu Nhat *

* Corresponding author (nhat@ctu.edu.vn)

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Received: 03 Aug 2015
Revised: 02 Nov 2015
Accepted: 08 Aug 2016
Published: 19 Aug 2016
DOI: 10.22144/ctu.jen.2016.031
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Pham, V. N. (2016). A quantum chemical study of interactions between AU3– anion and amino acids. CTU Journal of Innovation and Sustainable Development , (03), 108-115. https://doi.org/10.22144/ctu.jen.2016.031
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No. 03 (2016)

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Abstract

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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