What Most Affects the Accuracy of 125Te NMR Chemical Shift Calculations.

An accurate quantum chemical modeling of 125Te NMR spectra is of great importance in the NMR structural assignment for real-life tellurium compounds, which represent a growing interest in organic and inorganic chemistry nowadays. This work reports a computationally modest combined approach based on the density functional theory only, which provides an excellent accuracy against the experiment and can be effectively applied for the routine large-scale calculations of tellurium chemical shifts. The role of solvent, vibrational, and relativistic corrections has been thoroughly investigated. Special attention was paid to the effect of taking into account the scalar relativistic effects during the geometry optimizations on the calculated tellurium chemical shifts.