Au(CN) 2(CH 3NO 2) n cluster anions: Energetics and geometrical features

Abstract

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) 2NM n − clusters with n = 1–10. For smaller values of n (< 6), 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.