Journal
MOLECULES
Volume 24, Issue 7, Pages -Publisher
MDPI
DOI: 10.3390/molecules24071250
Keywords
diphenyl ditelluride; Te-125 chemical shift; relativistic DFT calculations; GAFF; MD simulations; NMR calculations
Funding
- Universita degli Studi di Padova, BIRD 2018 P-DiSC MAD3s (Modeling Antioxidant Drugs: Design and Development of computer-aided molecular Systems)
Ask authors/readers for more resources
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-chalcogen 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 Te-125 chemical shift.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available