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

Area of Science:

• Computational Chemistry
• Inorganic Chemistry
• Quantum Chemistry

Background:

• Noble-metal-hydrogen (M-H) analogues are common in noble-metal-ligand clusters.
• The bonding patterns in M(SCH3)2- (M = Cu, Ag, Au) and H(SCH3)2- systems differ significantly.
• A detailed comparison of these bonding patterns remains underexplored.

Purpose of the Study:

• To investigate the noble-metal-hydrogen analogue in M(SCH3)2- (M = Cu, Ag, Au) and H(SCH3)2- systems.
• To compare the distinct chemical bonding characteristics between noble metals and hydrogen in these clusters.
• To elucidate the role of atomic orbitals in dictating these bonding differences.

Main Methods:

• Theoretical chemical bonding analysis.
• Comparative study of M(SCH3)2- (M = Cu, Ag, Au) and H(SCH3)2- clusters.
• Analysis of geometric and electronic structures.

Main Results:

• An evolution of bonding was observed from ionic in Cu(SCH3)2- to significant covalent in Au(SCH3)2-.
• Hydrogen bonding dominates in the H(SCH3)2- cluster.
• Differences in bonding are primarily attributed to the diverse atomic orbitals involved.

Conclusions:

• The study highlights the distinct bonding nature of noble metals versus hydrogen in M(SCH3)2- systems.
• Atomic orbital participation is key to understanding the variations in chemical bonding.
• This research provides a new perspective on M-H analogues in chemical bonding.