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Download fileEvidence of the Elusive Gold-Induced Non-classical Hydrogen Bonding in Aqueous Environments
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posted on 2020-03-18, 17:04 authored by Manoj Kumar, Joseph S. FranciscoThe
ability of a gold ion to act as a proton acceptor in hydrogen
bonding continues to remain an open question. Heavy-atom effects and
secondary competitive interactions in gold complexes make it challenging
to precisely establish the identity of gold-ion-induced hydrogen bonding
via experimental techniques. In such situations, computational chemistry
may play an important role. Herein we have performed Born–Oppenheimer
molecular dynamics simulations to study the behavior of [Au(CH3)2)] in bulk and interfacial
aqueous environments. The simulation results suggest that the [Au(CH3)2)] complex forms one and two
gold-ion-induced hydrogen bonds with the water molecules in interfacial
and bulk environments, respectively. The calculated probabilities
of key hydrogen-bonded configurations of [Au(CH3)2)], combined distribution functions, and diffusion
coefficients further support this unusual hydrogen-bonding interaction.
In summary, the present results suggest that gold-ion-induced hydrogen
bonding in an actual solvent environment may be feasible. These results
will improve our understanding about the role of weak interactions
in transition metal complexes and, thus, will have implications in
catalysis and supramolecular assemblies.