Molecular modelling of some para-substituted aryl methyl telluride and diaryl telluride antioxidants

Quantum mechanical calculations using the 3-21G(d) basis-set were performed on some p-substituted diaryl tellurides and aryl methyl tellurides, and the corresponding cationic radicals of these compounds. Calculated relative radical stabilization energies (RSE:s) were shown to correlate with experimentally determined peak oxidation potentials (R=0.93) and ¹²⁵Te-NMR chemical shifts (R=0.91). A good correlation was also observed between the RSE:s and the Mulliken charge at the tellurium atoms (R=0.97). The results showed that Hartree–Fock calculations using the 3-21G(d) basis set was sufficiently accurate for estimating the impact of p-substituents in aryl tellurides on experimentally determined properties such as peak oxidation potentials and ¹²⁵Te-NMR chemical shifts.