Experimental and theoretical studies of diatomic gold halides

The diatomic gold halides AuX are studied by means of Fourier-transform ion cyclotron resonance mass spectroscopy and ab initio theory at a quasi-relativistic CCSD(T) level of theory. A thermokinetic approach is used to determine the bond-dissociation energies of neutral AuCl, AuBr, and AuI as well as cationic AuI+, i.e., D-0(Au-Cl) = 66 +/- 3 kcal/mol, D-0(Au-Br) = 50 +/- 5 kcal/mol, as well as the brackets 52 kcal/mol < D-0(Au-I) < 64 kcal/mol and 54 kcal/mol < D-0(Au+ -I) < 66 kcal/mol at 0 K. These values allow an evaluation of previous experimental and theoretical data concerning diatomic gold halides. (J Am Soc Mass Spectrom 2002, 13, 485-492) (C) 2002 American Society for Mass Spectrometry.