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

✍ Scribed by Pekka Pyykkö; Jian Li; Nino Runeberg

• Book ID: 103032852
• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 431 KB
• Volume: 218
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)e1447-o

✦ Synopsis

The dependence of the "aurophilic" attraction in the perpendicular model system (XAuPH,)* on the substituent X is studied using 19-valence electron quasirelativistic pseudopotentials for Au. It increases along the series F < -CHg < H < Cl < -CN < Br < I < -SCH,, reaching 25 kJ/mol for the softest ligand, X. The calculated range, R,, depth, V(R,), and Au...Au force constant are comparable with available experimental values.