Gold apes hydrogen. The structure and bonding in the planar B7Au2- and B7Au2 clusters.

We produced the B7Au2- mixed cluster and studied its electronic structure and chemical bonding using photoelectron spectroscopy and ab initio calculations. The photoelectron spectra of B7Au2- were observed to be relatively simple with vibrational resolution, in contrast to the complicated spectra observed for pure B7-, which had contributions from three isomers (Alexandrova et al. J. Phys. Chem. A 2004, 108, 3509). Theoretical calculations show that B7Au2- possesses an extremely stable planar structure, identical to that of B7H2-, demonstrating that Au mimics H in its bonding to boron, analogous to the Au-Si bonding. The ground-state structure of B7Au2- (B7H2-) can be viewed as adding two Au (H) atoms to the terminal B atoms of a higher-lying planar isomer of B7-. The bonding and stability in the planar B7Au2- (B7H2-) clusters are elucidated on the basis of the strong covalent B-Au (H) bonding and the concepts of aromaticity/antiaromaticity in these systems.