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World desk2 min

Can Gold Act as a Hydrogen-Bond Acceptor? What a 2017 Study Found

Theoretical calculations found that formally positive Au(I) in dimethylaurate could accept hydrogen bonds, an unusual result that remains distinct from experimental confirmation.
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Yes—in theoretical calculations on dimethylaurate, formally positive Au(I) acted as a hydrogen-bond acceptor. The finding is unusual, but it does not mean that gold generally accepts hydrogen bonds: it concerns a specific calculated system, and the reported interactions have not been established here as experimentally confirmed.

How can a positively charged gold atom accept a hydrogen bond?

Hydrogen-bond acceptors are often negatively charged or have electron-rich regions, so an interaction involving formally positive Au(I) is counterintuitive. In the 2017 theoretical study, researchers examined dimethylaurate interacting with six hydrogen-bond donors. The Royal Society of Chemistry’s summary reports strong or moderate hydrogen bonds for five of the six donor pairs, including systems involving HF, HCN and NH3.

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The important distinction is between formal charge and the behavior calculated for a particular molecular arrangement. The result describes Au(I) in dimethylaurate and its interactions with selected donor molecules; it is not evidence that a gold atom in any chemical setting will act as a hydrogen-bond acceptor.

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What did the calculations find?

The Au(I)···H–X interactions were weaker than the corresponding interactions calculated with the negatively charged auride ion. The RSC summary also reports that the calculated interactions with HF and HCN were more stabilizing than analogous interactions involving a negatively charged cobalt center. These are comparisons within the study’s computational systems, not a general ranking of gold, cobalt and other elements.

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The study’s authors were Ferdinand Groenewald, Helgard G. Raubenheimer, Jan Dillen and Catharine Esterhuysen. Their paper, “Gold setting the ‘gold standard’ among transition metals as a hydrogen bond acceptor – a theoretical investigation,” appeared in Dalton Transactions in 2017. The Royal Society of Chemistry summary identifies the paper and reports the main computational findings.

Why might gold show this unusual behavior?

The proposed explanation is the relativistic effects that influence gold’s electronic structure. Chemistry World reported that, when the researchers removed relativistic effects in their calculations, the hydrogen bonds became weaker and the calculated interaction with HF disappeared. That points to relativity as an important part of the explanation in this model; it does not by itself establish the mechanism experimentally.

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Has the interaction been confirmed experimentally?

The reported result is theoretical. Chemistry World said earlier attempts at experimental confirmation had been inconclusive, and its account included both interest and skepticism. Matthias Bickelhaupt, a researcher who develops computational methods to study chemical bonding, reacted positively, calling it “on to a fascinating phenomenon”. Alberto Albinati, a hydrogen-bonding researcher, cautioned: “Although this work is well carried out using sophisticated techniques, it always possible to find an interaction if you try hard enough.” These are reactions to the study, not experimental confirmation or conclusions shared by all researchers.

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Chemistry World’s 2017 report describes the calculations, the relativistic-effects comparison and the differing expert responses. The sources cited here do not establish whether later experiments confirmed the proposed interaction.

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What could the result mean for chemistry?

Catharine Esterhuysen hoped the work would encourage experimental chemists to synthesize Au(I) complexes for possible use in catalysis and medicinal chemistry. Those were prospective research directions, not demonstrated applications, medicines or products in the report. The immediate significance is narrower: the calculations suggest that a formally positive gold center in a particular molecular system can participate as a hydrogen-bond acceptor, and that unusual bonding behavior may be worth testing further.

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