Nuclear magnetic dipole moments of ${}^{75}\mathrm{As},$ ${}^{121}\mathrm{Sb},$ and ${}^{123}\mathrm{Sb}$ from ab initio calculations of NMR shielding constants and existing NMR experiments

Accurate NMR shielding constants of As and Sb in ${\mathrm{AsF}}_6^{-}$, ${\mathrm{AsO}}_4^{3-}$, ${\mathrm{SbCl}}_6^{-}$, and ${\mathrm{SbF}}_6^{-}$ complexes were calculated using the nonrelativistic coupled-cluster method and relativistic four-component density functional theory (DFT). Magnetic dipole moments of ${}^{75}\mathrm{As}$, ${}^{121}\mathrm{Sb}$, and ${}^{123}\mathrm{Sb}$ nuclei were rederived and the new recommended reference nuclear magnetic dipole moments are $\mu \left({}^{75}\mathrm{As}\right)=1.43711\left(4\right){\mu }_N$, $\mu \left({}^{121}\mathrm{Sb}\right)=3.35540\left(33\right){\mu }_N$, and $\mu \left({}^{123}\mathrm{Sb}\right)=2.54389\left(25\right){\mu }_N$, correcting systematic errors of up to $0.008{\mu }_N$ in previous reference values.

Figure 1

New recommended reference nuclear magnetic dipole moments for ${}^{75}\mathrm{As}$, ${}^{121}\mathrm{Sb}$, and ${}^{123}\mathrm{Sb}$ (on the top of each plot) based on IUPAC NMR experiments and ab initio NMR shielding constants compared with other available values. The reference compound, the source experiments [26, 27, 28, 70], and the source of correction/shielding [7, 16, 70] are provided. Plots are not in the same scale.