Study of the MAu₆ (M: Cr, Mo, W) Molecular Species: A Transition from Halogenlike to Hydrogenlike Chemical Behavior for Gold.

Abstract

Quantum chemical calculations suggest that a series of molecules with the general formula MAu 6 are stable, where M is a a group 6 atom, Cr, Mo, W, respectively. These species have a structure analogous to the corresponding MH 6 compounds, while they differ from the MX 6 , where X is a halogen. The further reaction MAu 6 þ 3Au 2 -MAu 12 is strongly exothermic.

Trransition Metal‐ and Actinide‐Containing Systems Studied with Multiconfigurational Quantum Chemical Methods

“…Before undertaking the study of the diuranium molecules, some systems containg a transition metal and a uranium atom were studied, for example, the UAu 4 and UAu 6 molecules and NUIr. 4,93,94 The ground state of the uranium atom is (5f) 3 (6d) 1 (7s) 2 , 5 L 6 with four unpaired electrons that could in principle form a quadruple bond. The double occupancy of the 7s orbital, however, prevents the unpaired orbitals from coming in contact to form the bonds.…”