Elsevier

Chemical Physics Letters

Volume 218, Issues 1–2, 4 February 1994, Pages 133-138
Chemical Physics Letters

Predicted ligand dependence of the Au(I)…Au(I) attraction in (XAuPH3)2

https://doi.org/10.1016/0009-2614(93)E1447-OGet rights and content

Abstract

The dependence of the “aurophilic” attraction in the perpendicular model system (XAuPH3)2 on the substituent X is studied using 19-valence electron quasirelativistic pseudopotentials for Au. It increases along the series F < −CH3<H<Cl<−CN<Br<I<−SCH3, reaching 25 kJ/mol for the softest ligand, X. The calculated range, Re, depth, V(Re), and Au…Au force constant are comparable with available experimental values.

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  • Cited by (0)

    1

    On leave of absence from: Department of Chemistry, Peking University, Beijing 100871, People's Republic of China.

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