. 2018 Jun 4;140(26):8287–8302. doi: 10.1021/jacs.8b04478

Table 1. DFT Optimized Au–H Bond Lengths (in Å) and Computed and Experimental ¹H NMR Hydride Chemical Shifts of Gold Hydrides^a.

In ppm vs TMS. All calculations done for PBE0-D3(BJ)/ECP/def2-TZVP optimized structures (see SI).

Chemical shifts computed at the 2c-ZORA(SO)/PBE0-XC/TZ2P level; SO-induced contributions to hydride shifts, δ_SO, are given in parentheses.

For comparative purposes, the hydride shifts were also computed at the four-component, fully relativistic 4c-mDKS/PBE0/Dyall-VDZ/IGLO-II level.

Solvents used in NMR measurements are given in parentheses.

This work.

Table 1. DFT Optimized Au–H Bond Lengths (in Å) and Computed and Experimental 1H NMR Hydride Chemical Shifts of Gold Hydridesa.