Au(CN)2(CH3NO2)n cluster anions: Energetics and geometrical features

✍ Scribed by Natcha Injan; Tünde Megyes; Tamas Radnai; Imre Bako; Szabolcz Balint; Jumras Limtrakul; Michael Probst

• Publisher: Elsevier Science
• Year: 2011
• Tongue: English
• Weight: 607 KB
• Volume: 159
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2010.11.008

✦ Synopsis

Gold cyanides are widely used in chemical processes involving this coin metal since they are stable and soluble under a wide range of conditions. Nitromethane (NM) is the most widely used solvent for ionic complexes of Au. We have performed extensive quantum chemical calculations on Au(CN) 2 NM n -clusters with n = 1-10. For smaller values of n (b6), geometries with NM coordinating to the nitrogen atoms at both ends of the linear anion are the most stable ones while for higher values of n a geometrical pattern with chains or rings of NM molecules becomes competitive. We also analyze the electrostatic potentials of NM and Au(CN) 2 and the electronic structure of the anion.