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Solid-state molecular structures of Se(IV) and Te(IV) dihalides X2Se(CH3)(C6F5) and the gas-phase structure of Se(CH3)(C6F5)

  • Timo Glodde , Beate Neumann , Hans-Georg Stammler and Norbert W. Mitzel EMAIL logo
Published/Copyright: March 15, 2023
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 78 Issue 3-4

Abstract

In a systematic study the Se(IV) and Te(IV) dihalides F2E(CH3)(C6F5), Cl2E(CH3)(C6F5) and Br2E(CH3)(C6F5) (E = Se, Te) have been synthesized and their crystal and molecular structures been investigated by X-ray diffraction and computational methods. The solid-state structures of all compounds show significant correlations between the lengths of the E–C1 bond and the intermolecular E···X (X = F, Cl and Br) contacts, indicating the presence of σ-hole interactions. For comparison, the crystal and gas phase (electron diffraction) structures of Se(CH3)(C6F5) are presented as well. They show very similar structural parameters in both phases. The structures of the single molecules X2E(CH3)(C6F5) have been analyzed by quantum-chemical methods in terms of their surface potentials. They show significant similarities of their molecular electrostatic-potential topologies (V s,max). The magnitude of V s,max correlates with the aggregation pattern.

Keywords: σ-hole; chalcogen bonding; selenium; tellurium; X-ray diffraction

Dedicated to Professor Gerhard Müller on the occasion of his 70th birthday.

Corresponding author: Norbert W. Mitzel, Chair of Inorganic and Structural Chemistry, Bielefeld University, Universitätsstraße 25, D-33615 Bielefeld, Germany, E-mail:

Acknowledgments

DFG (German Research Foundation) in the Priority Program SPP1807 “Control of London dispersion in molecular chemistry”, (grant MI477/28–2, project no. 271386299) and the core facility GED@BI (grant MI477/35–1, project no. 324757882). The authors gratefully acknowledge the funding of this project by computing time provided by the Paderborn Centre for Parallel computing (PC2). We thank Salman Shaheen for assistance during preparative work.

  1. Author contributions: All authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/znb-2022-0307).

Received: 2022-12-23
Accepted: 2022-12-31
Published Online: 2023-03-15
Published in Print: 2023-03-28

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/znb-2022-0307
Keywords for this article
σ-hole; chalcogen bonding; selenium; tellurium; X-ray diffraction

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Preface
  4. Professor Dr. Gerhard Müller. Editor-in-Chief der Zeitschrift für Naturforschung B – Chemical Sciences. zum 70. Geburtstag
  5. Research Articles
  6. Ferrocenylmethylation of theophylline
  7. Electron density of a cyclic tetrasaccharide composed of benzoylated galactose units
  8. Orthoamide und Iminiumsalze, CIX. Umsetzungen von Orthoamiden der Alkincarbonsäuren mit Diolen, Ethandithiol und CH-aciden Nitroverbindungen
  9. 1,4-Divinylphenylene-bridged diruthenium complexes with 2-hydroxypyridine- and 2- or 8-hydroxyquinoline-olate ligands
  10. The calcium oxidotellurates Ca2(TeIVTeVIO7), Ca2(TeIVO3)Cl2 and Ca5(TeIVO3)4Cl2 obtained from salt melts
  11. N-heterocyclic carbene-mediated oxidation of copper(I) in an imidazolium ionic liquid
  12. Synthesis, crystal structure, thermal and spectroscopic properties of ZnX2-2-methylpyrazine (X = Cl, Br, I) coordination compounds
  13. Solid-state molecular structures of Se(IV) and Te(IV) dihalides X2Se(CH3)(C6F5) and the gas-phase structure of Se(CH3)(C6F5)
  14. Ein neuartiger T-förmiger 14-Elektronen-Iridium(I)-Komplex stabilisiert durch eine agostische Ir–H-Wechselwirkung
  15. Exploring dicyanamides with two different alkali-metal cations: phase separations, solid solutions and the new compound Rb1.667Cs0.333[N(CN)2]2
  16. Eu4Al13Pt9 – a coloring variant of the Ho4Ir13Ge9 type structure
  17. Decoration of the [Nb6O19]8– cluster shell with six Cu2+-centred complexes generates the [(Cu(cyclen))6Nb6O19]4+ moiety: room temperature synthesis, crystal structure and selected properties
  18. Structure and spectroscopic properties of etherates of the beryllium halides
  19. The palladium-rich silicides RE3Pd20Si6 (RE = Sc, Y and Lu)
  20. Azido and desamino analogs of the marine natural product oroidin
  21. High-pressure high-temperature preparation of CeGe3
  22. On the synthesis and crystal structure of praseodymium(III) metaborate molybdate(VI) – PrBO2MoO4
  23. A third polymorph of the zwitterionic complex trichlorido-((dimethylphosphoryl)methanaminium-κO)zinc(II)
  24. Mechanochemical synthesis and structural evaluation of a metastable polymorph of Ti3Sn
  25. Synthesis and application of calcium silicate hydrate (C-S-H) nanoparticles for early strength enhancement by eco-friendly low carbon binders
  26. Sterically crowded di-indazolyl-pyridines: Iron(II) complexation studies
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