Computational protocol: Probing the nature of gold–carbon bonding in gold–alkynyl complexes

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Protocol publication

[…] The calculations were performed using DFT and ab initio wavefunction theory. The DFT calculations were done using the generalized gradient approximation with PBE exchange-correlation functional and hybrid B3LYP functional as implemented in the Amsterdam Density Functional program (ADF 2010.01). The Slater basis sets with the quality of triple-ζ plus two polarization functions (TZ2P) with the frozen core approximation applied to inner shells were used. The scalar relativistic (SR) and SO coupling effects were taken into account by the zero-order-regular approximation (ZORA). Geometries were fully optimized at the SR-ZORA level and single-point energy calculations were performed with the inclusion of the SO effects. Vibrational frequency calculations were carried out at the SR-ZORA level with PBE functional. To confirm the ADE and the first VDE (VDE1), high-level CCSD(T) single-point energy calculations were performed using the MOLPRO 2008 program at the B3LYP-optimized geometries from Gaussian 09 (ref. ). In the MOLPRO and Gaussian 09 calculations, the aug-cc-pVTZ basis set was used for all atoms except the cc-pVTZ-PP basis set for Au and I, and the Stuttgart SR effective core potential was used for heavier elements I and Au.The optimized geometries for anionic and neutral LAuCCH (L=Cl, I, CCH) are all linear (), and are confirmed as minima through frequency analyses at the DFT level with PBE and B3LYP functionals. The calculated VDEs () were obtained using generalized Koopmans’s theorem by aligning the VDE1 with the experimental value. The ADE and VDE1 were also calculated using the single-point CCSD(T) calculations with the B3LYP-optimized geometries (). […]

Pipeline specifications

Software tools ADF, Molpro
Application Mathematical modeling
Chemicals Carbon