Performance of density functional theory on homogeneous gold catalysis

Understanding Thermal and Photochemical Aryl–Aryl Cross‐Coupling by the AuI/AuIII Redox Couple

“…LANL2DZ is one of the most commonly used ECP basis sets for gold for the study of gold‐catalyzed reactions. Although a larger basis set is desirable to achieve more accuracy, the structural optimization of bigger systems with a larger basis set is highly expensive, and often makes the calculations intractable. However, for a better estimation of the electronic energies, we have performed single‐point calculations on the above optimized structures by using a triple‐ζ quality basis set with f polarization, namely LANL2TZ(f) for gold (also for ruthenium) and 6‐311++G(d,p) for the rest of the atoms, which we represent as M06/BS2.…”

Phosphine/phenylacetylide-ligated Au clusters for multicomponent coupling reactions

“…For gold atoms, the LANL2DZ basis set was used [37]. The B3PW91 functional with the LANL2DZ basis set has been shown to predict the structure of the Au cluster [38][39][40][41]. To investigate the proposed reaction mechanisms, the Quantum Espresso package was used [42].…”

The Outer‐Sphere Mechanism of Nitrene Transfer onto Gold(I) Alkyne Complexes

“…For these coupled cluster calculations, the triple‐ζ quality basis set Def2‐TZVPP and its associated ECP were used (see the Supporting Information) . This methodology was found to be particularly well suited of application to gold activation of alkynes . Frequency analysis was performed to confirm the minimum and transition structure nature of all stationary points.…”

“…[61][62][63] This methodology was found to be particularly well suited of application to gold activation of alkynes. [64] Frequency analysisw as performed to confirm the minimum andt ransition structure nature of all stationary points. The stabilityo ft he wavefunctions was checked for all the optimized structures.…”