Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts

Calculations for 125Te magnetic shielding constants and chemical shifts were carried out using a quasirelativistic Hamiltonian including the spin-free relativistic, oneand two-electron spin–orbit, and relativistic magnetic interaction terms. For the tellurium-containing series Te(CH3)2, TeH2, TeF6, Te(CH3)4, and Te(CH3)2Cl2, the relativistic effects amounted to as much as 1300 ppm and were very important for qualitatively reproducing the absolute value of the 125Te shielding constants obtained experimentally. On the other hand, for the 125Te chemical shifts the relativistic effects were less important, because they cancelled each other between the sample and reference compounds. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1502–1508, 2001