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

Figure 3.

Figure 3

Dependence of experimental (a) and computed (b) 1H NMR chemical shifts of terminal Au–H hydride atoms (in ppm vs TMS) on the Au–H bond-length (Å) for gold(III) complexes with diverse ligand environments. The Au–H bond distances were obtained computationally at the DFT (PBE0-D3(BJ)/def2-TZVP) level. (b) contains both experimentally characterized and hypothetical Au(III) hydride complexes (cf. Table 1 and Tables S2–S4 in SI for numerical data). Linear regressions: (a) δH = 149.67 d(Au–H) −240.57, R2 = 0.970; (b) δH = 155.1 d(Au–H) −249.97, R2 = 0.950.