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Updated: Dec 12, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
What Most Affects the Accuracy of 125Te NMR Chemical Shift Calculations
1A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russian Federation.
Abstract:
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.
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