Furthermore, 1-Ln do not exhibit dynamic structural behavior in solution, allowing correlation of P solution and ssNMR data. Complexes 1-Ln were additionally characterized by elemental analysis, single crystal X-ray diffraction, multinuclear NMR, electron paramagnetic resonance (EPR), ATR-IR, and UV-Vis-NIR spectroscopy, SQUID magnetometry, density functional theory (DFT) and complete active space self-consistent field spin-orbit (CASSCF-SO) calculations. We find excellent agreement of experimental data with DFT-computed NMR parameters of P nuclei for 1-La, when local dynamics are accounted for , whilst CASSCF-SO-calculated NMR chemical shifts only showed good agreement with experimental values for H nuclei for paramagnetic 1-Ln; C, Si and 31 P resonances are not well-reproduced due to the current limitations of pNMR shift calculations for nuclei with larger contact shifts.