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Ligand-driven formation of halogen bonds involving Au(I) complexes

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Abstract

In a theoretical investigation at various levels of theory we show that even gold in the oxidation state +1 (i.e. formally positively charged) can behave as a Lewis base and, as a result, a halogen bond acceptor. Depending on the nature of the ligands in the gold complex the resultant halogen bonds are of similar strength to that found in the triiodide ion, but weaker than those involving the auride ion (highest value −59.4 kcal mol−1 for Au·I2). The strength of the halogen bonds involving I2 range from −46.3 kcal mol−1 for the anionic adduct [((Me)2N)2Au]·I2 to −5.9 kcal mol−1 for the cationic [(H3N)2Au]+·I2 adduct (calculated at the MP2/aug-cc-pVTZ-pp level of theory), and still weaker for adducts involving poorer halogen bond donors.

Graphical abstract: Ligand-driven formation of halogen bonds involving Au(i) complexes

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Publication details

The article was received on 28 Mar 2018, accepted on 01 Jun 2018 and first published on 04 Jun 2018


Article type: Paper
DOI: 10.1039/C8NJ01510D
Citation: New J. Chem., 2018, Advance Article
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    Ligand-driven formation of halogen bonds involving Au(I) complexes

    F. Groenewald, J. Dillen and C. Esterhuysen, New J. Chem., 2018, Advance Article , DOI: 10.1039/C8NJ01510D

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