Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 15, 2017
Previous Article Next Article

Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor – a theoretical investigation

Author affiliations

Abstract

The Au(I) atom of dimethylaurate (DMA) is shown to behave as a hydrogen-bond acceptor, providing theoretical evidence that it can act as a Lewis base. Calculations at the MP2/aug-cc-pVTZ-pp level of theory confirm that DMA forms hydrogen bonds decreasing in strength from −16.2 kcal mol−1 to −2.4 kcal mol−1 in the order HCN ≈ HF > H2O > HCCH > NH3 > CH4, i.e. following the trend of decreasing proton acidity of the hydrogen-bond donor. The geometrical and Atoms in Molecules (AIM) parameters of the hydrogen-bonded adducts compare well to those obtained with the auride anion, a known hydrogen-bond acceptor. Relativistic effects are shown to play a dominant role in the formation of the hydrogen bonds with DMA: omission of these effects (confirmed using two different approaches) results in the loss of the hydrogen bond. Instead, the hydrogen-bond donor interacts with the carbon atom on one of the methyl ligands, yielding an adduct that is closely comparable to those found with the Cu and Ag analogues of DMA.

Graphical abstract: Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor – a theoretical investigation

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 27 Jan 2017, accepted on 07 Mar 2017 and first published on 07 Mar 2017


Article type: Paper
DOI: 10.1039/C7DT00329C
Citation: Dalton Trans., 2017,46, 4960-4967
  •   Request permissions

    Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor – a theoretical investigation

    F. Groenewald, H. G. Raubenheimer, J. Dillen and C. Esterhuysen, Dalton Trans., 2017, 46, 4960
    DOI: 10.1039/C7DT00329C

Search articles by author