Results 1 - 1 of 1
Results 1 - 1 of 1. Search took: 0.019 seconds
[en] Highlights: • Binding energies in Aun–CH2 are higher than in Aun–SCH3 by 57–175 kJ/mol. • Crucial role in the Aun–CH2 bonding play two singly occupied orbitals of CH2. • Low spin BEs in Aun–CH2 and Aun–SCH3 are higher than high spin BEs by 87–158 kJ/mol. • CH2 prefers the bonding with two gold atoms of Aun (bridge structures). • In Aun–SCH3 is the S atom mostly bound to a single Au atom (on top interactions). We compare DFT binding energies (BEs) of Au and small gold clusters interacting with CH3S and CH2 ligands (Aun–L complexes, n = 1–4). The spin state and the binding mechanism in Aun–L varies with the participation of singly occupied non-bonding orbitals or doubly occupied lone-pair orbitals of a ligand and on the number of atoms (even or odd) of Aun. The highest BE, 354 kJ/mol, exhibits the Au3–CH2 complex with the covalent bond in which participate two singly occupied orbitals of the triplet state of CH2. With CH3S the highest BE (277 kJ/mol) is calculated for Au3–SCH3 with the single Au–S bond.