The interest in diphenyl ditelluride (Ph2Te2) is related to its strict analogy to diphenyl
diselenide (Ph2Se2), whose capacity to reduce organic peroxides is largely exploited in catalysis and
green chemistry. Since the latter is also a promising candidate as an antioxidant drug and mimic of the
ubiquitous enzyme glutathione peroxidase (GPx), the use of organotellurides in medicinal chemistry
is gaining importance, despite the fact that tellurium has no recognized biological role and its toxicity
must be cautiously pondered. Both Ph2Se2 and Ph2Te2 exhibit significant conformational freedom
due to the softness of the inter-chalcogen and carbon\u2013chalcogen bonds, preventing the existence of a
unique structure in solution. Therefore, the accurate calculation of the NMR chemical shifts of these
flexible molecules is not trivial. In this study, a detailed structural analysis of Ph2Te2 is carried out
using a computational approach combining classical molecular dynamics and relativistic density
functional theory methods. The goal is to establish how structural changes affect the electronic
structure of diphenyl ditelluride, particularly the 125Te chemical shift