Does gold behaves as hydrogen? A joint theoretical and experimental study

Abstract

It has been established that the noble-metal–H analogue has been found in a large number of noble-metal–ligand clusters in view of geometric and electronic structures. Here, we demonstrated a different view of noble-metal–H analogue between noble-metal and hydrogen in M(SCH₃)₂⁻ (M = Cu, Ag, Au and H) systems. Although H(SCH₃)₂⁻ is a typical ion-hydrogen bonding cluster dramatically different from the chemical bonding clusters of M(SCH₃)₂⁻ (M = Cu, Ag and Au), the comparison of the two typical bonding patterns has not yet been fully investigated. Through a series of chemical bonding analyses, it is indicated that the evolution has been exhibited from typical ionic bonding in Cu(SCH₃)₂⁻ to a significant covalent bonding nature in Au(SCH₃)₂⁻ and hydrogen bonding dominating in H(SCH₃)₂⁻. The comparison of M(SCH₃)₂⁻ (M = Cu, Ag and Au) with H(SCH₃)₂⁻ illustrates the differences in bonding between noble metals and hydrogen, which are mainly related to their diverse atomic orbitals participating in chemical bonding.