The 125Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface
| Autor: | Marco Dalla Tiezza, Giacomo Saielli, Cecilia Muraro, Laura Orian, Marco Bortoli |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Green chemistry
diphenylditelluride NMR calculations relativistic DFT calculations Pharmaceutical Science 010402 general chemistry DFT calculations 01 natural sciences Analytical Chemistry lcsh:QD241-441 GAFF chemistry.chemical_compound Molecular dynamics lcsh:Organic chemistry Computational chemistry diphenyl ditelluride Drug Discovery Molecule shielding constant Physical and Theoretical Chemistry Diphenyl diselenide Conformational isomerism MD simulations 010405 organic chemistry Chemical shift Organic Chemistry Diphenyl ditelluride spin orbit 125 Te chemical shift DFT calculations spin orbit shielding constant diphenylditelluride GAFF MD simulations 0104 chemical sciences 125 Te chemical shift chemistry Chemistry (miscellaneous) Molecular Medicine Density functional theory 125Te chemical shift |
| Zdroj: | Molecules, Vol 24, Iss 7, p 1250 (2019) Molecules Volume 24 Issue 7 |
| Popis: | 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&ndash 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 125Te chemical shift. |
| Databáze: | OpenAIRE |
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