Next Article in Journal
Beta Glucan: Supplement or Drug? From Laboratory to Clinical Trials
Previous Article in Journal
General, Practical and Selective Oxidation Protocol for CF3S into CF3S(O) Group
Article Menu
Issue 7 (April-1) cover image

Export Article

Open AccessArticle

The 125Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface

1
Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo, 1-35131 Padova, Italy
2
CNR, Istituto per la Tecnologia delle Membrane, Unità di Padova, Via Marzolo, 1-35131 Padova, Italy
*
Author to whom correspondence should be addressed.
Molecules 2019, 24(7), 1250; https://doi.org/10.3390/molecules24071250
Received: 20 February 2019 / Revised: 24 March 2019 / Accepted: 26 March 2019 / Published: 30 March 2019
(This article belongs to the Section Computational and Theoretical Chemistry)
  |  
PDF [5409 KB, uploaded 30 March 2019]
  |  

Abstract

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 125Te chemical shift. View Full-Text
Keywords: diphenyl ditelluride; 125Te chemical shift; relativistic DFT calculations; GAFF; MD simulations; NMR calculations diphenyl ditelluride; 125Te chemical shift; relativistic DFT calculations; GAFF; MD simulations; NMR calculations
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

MDPI and ACS Style

Bortoli, M.; Dalla Tiezza, M.; Muraro, C.; Saielli, G.; Orian, L. The 125Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface. Molecules 2019, 24, 1250.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top