A1 Journal article (refereed)
Chalcogen‐Bonding Interactions in Telluroether Heterocycles [Te(CH2)m]n (n=1-4; m=3-7) (2020)

Rodewald, M., Rautiainen, J. M., Niksch, T., Görls, H., Oilunkaniemi, R., Weigand, W., & Laitinen, R. S. (2020). Chalcogen‐Bonding Interactions in Telluroether Heterocycles [Te(CH2)m]n (n=1-4; m=3-7). Chemistry : A European Journal, 26(61), 13806-13818. https://doi.org/10.1002/chem.202002510

JYU authors or editors

Publication details

All authors or editors: Rodewald, Marko; Rautiainen, J. Mikko; Niksch, Tobias; Görls, Helmar; Oilunkaniemi, Raija; Weigand, Wolfgang; Laitinen, Risto Sakari

Journal or series: Chemistry : A European Journal

ISSN: 0947-6539

eISSN: 1521-3765

Publication year: 2020

Volume: 26

Issue number: 61

Pages range: 13806-13818

Publisher: Wiley

Publication country: Germany

Publication language: English

DOI: https://doi.org/10.1002/chem.202002510

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/71067


The Te…Te secondary bonding interactions (SBI) in solid heterocyclic telluroethers were explored by preparing and structurally characterizing a series of [Te(CH2)m]n (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 led to the 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 packing of molecules in 1,7,13,19‐Te4(CH2)20, 1,8,15,22‐Te4(CH2)24, and 1,9,17,25‐Te4(CH2)28 form 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.

Keywords: chemical bonds; organometallic compounds; tellurium; ethers; density functional theory

Free keywords: density functional calculations; heterocycles; noncovalent interactions; solid-state structures; tellurium

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2020

JUFO rating: 2

Last updated on 2021-07-07 at 21:34