Journal of Physical Chemistry A, Vol.101, No.22, 4121-4127, 1997
Calculation of Te-125 Chemical-Shifts Using Gauge-Including Atomic Orbitals and Density-Functional Theory
Calculations of Te-125 nuclear magnetic resonance chemical shifts are reported for a number of organic, inorganic, and organometallic tellurium-containing complexes. The selected systems cover almost the complete spectrum of known Te-125 chemical shifts with a range of about 3000 ppm. The calculations are based on density functional theory (DFT) and gauge-including atomic orbitals (GIAO’s). It is concluded that the DFT-GIAO method is able to reproduce the observed trends in Te-125 chemical shifts for organic, inorganic, and organometallic compounds.
Keywords:NUCLEAR-MAGNETIC-RESONANCE;CRYSTAL-STRUCTURES;TELLURIUM COMPOUNDS;NMR;COMPLEXES;SE-77;GAS;TETRAMETHYLTELLURIUM(IV);APPROXIMATION;DIFFRACTION