University of Oulu

M. Rodewald, J. M. Rautiainen, T. Niksch, H. Görls, R. Oilunkaniemi, W. Weigand, R. S. Laitinen, Chem. Eur. J. 2020, 26, 13806.

Chalcogen‐Bonding Interactions in Telluroether Heterocycles [Te(CH₂)] (n=1–4; m=3–7)

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Author: Rodewald, Marko1; Rautiainen, J. Mikko2; Niksch, Tobias3;
Organizations: 1Institut für Anorganische und Analytische Chemie, Friedrich-Schiller-Universität Jena, Humboldt Strasse 8, 07743 Jena, Germany
2Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35, 40014 Jyväskylä, Finland
3Klinik für Nuklearmedizin, Universitätsklinikum Jena, Am Klinikum 1, 07747 Jena, Germany
4Laboratory of Inorganic Chemistry, Environmental and Chemical Engineering, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 4 MB)
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Language: English
Published: John Wiley & Sons, 2020
Publish Date: 2020-11-16


The Te⋅⋅⋅Te secondary bonding interactions (SBIs) in solid cyclic telluroethers were explored by preparing and structurally characterizing a series of [Te(CH₂)] (n=1–4; m=3–7) species. The SBIs in 1,7‐Te₂(CH₂)₁₀, 1,8‐Te₂(CH₂)₁₂, 1,5,9‐Te₃(CH₂)₉, 1,8,15‐Te₃(CH₂)₁₈, 1,7,13,19‐Te₄(CH₂)₂₀, 1,8,15,22‐Te₄(CH₂)₂₄ and 1,9,17,25‐Te₄(CH₂)₂₈ lead to tubular packing of the molecules, as has been observed previously for related thio‐ and selenoether rings. The nature of the intermolecular interactions was explored by solid‐state PBE0‐D3/pob‐TZVP calculations involving periodic boundary conditions. The molecular packing in 1,7,13,19‐Te₄(CH₂)₂₀, 1,8,15,22‐Te₄(CH₂)₂₄ and 1,9,17,25‐Te₄(CH₂)₂₈ forms infinite shafts. The electron densities at bond critical points indicate a narrow range of Te⋅⋅⋅Te bond orders of 0.12–0.14. The formation of the shafts can be rationalized by frontier orbital overlap and charge transfer.

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Series: Chemistry. A European journal
ISSN: 0947-6539
ISSN-E: 1521-3765
ISSN-L: 0947-6539
Volume: 26
Issue: 61
Pages: 13806 - 13818
DOI: 10.1002/chem.202002510
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
Funding: Open access funding enabled and organized by Projekt DEAL.
Copyright information: © 2020 The Authors. Published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.