Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 4, 2020
Previous Article Next Article

Understanding 125Te NMR chemical shifts in disymmetric organo-telluride compounds from natural chemical shift analysis

Author affiliations

Abstract

Organotellurium compounds of general formula X–Te–R display a broad range of chemical shifts that are very sensitive to the X and R substituents. In order to link the 125Te chemical shift of a series of perfluoroalkyl aryl tellurides to their electronic structure, the chemical shielding tensors of the 125Te nuclei were calculated by density functional theory (DFT) and further analyzed by a decomposition into contributions of natural localized molecular orbitals (NLMOs). The analysis indicated that the variation in 125Te chemical shifts in molecules 1–13 is mainly due to the magnetic coupling of the tellurium p-character lone pair with antibonding orbitals perpendicular to it {σ*(Te–X) and σ*(Te–C(Ar))} upon action of an external magnetic field. The strength of the coupling is affected by electronic properties of the X-substituents, polarization of the antibonding orbitals and presence of secondary interactions perturbing the energy of these orbitals. The lower in energy and the more polarized towards tellurium the antibonding orbitals are, the stronger is the coupling and the more deshielded the tellurium nucleus.

Graphical abstract: Understanding 125Te NMR chemical shifts in disymmetric organo-telluride compounds from natural chemical shift analysis

Back to tab navigation

Supplementary files

Article information


Submitted
31 Oct 2019
Accepted
03 Jan 2020
First published
03 Jan 2020

This article is Open Access

Phys. Chem. Chem. Phys., 2020,22, 2319-2326
Article type
Paper

Understanding 125Te NMR chemical shifts in disymmetric organo-telluride compounds from natural chemical shift analysis

E. Pietrasiak, C. P. Gordon, C. Copéret and A. Togni, Phys. Chem. Chem. Phys., 2020, 22, 2319
DOI: 10.1039/C9CP05934B

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements