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Elucidating the Binding Mode of Sulfur- and Selenium-Based Cationic Chalcogen-Bond Donors
Ruhr Univ Bochum, Dept Chem & Biochem, Univ Str 150, D-44801 Bochum, Germany..ORCID iD: 0009-0000-9314-721X
Ruhr Univ Bochum, Dept Chem & Biochem, Univ Str 150, D-44801 Bochum, Germany..ORCID iD: 0009-0000-0914-8333
Ruhr Univ Bochum, Dept Chem & Biochem, Univ Str 150, D-44801 Bochum, Germany..
Ruhr Univ Bochum, Dept Chem & Biochem, Univ Str 150, D-44801 Bochum, Germany..ORCID iD: 0000-0003-4640-6260
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2024 (English)In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 30, no 33, article id e202400608Article in journal (Refereed) Published
Abstract [en]

For a comparison of the interaction modes of various chalcogen-bond donors, 2-chalcogeno-imidazolium salts have been designed, synthesized, and studied by single crystal X-ray diffraction, solution NMR and DFT as well as for their ability to act as activators in an SN1-type substitution reaction. Their interaction modes in solution were elucidated based on NMR diffusion and chemical shift perturbation experiments, which were supported by DFT-calculations. Our finding is that going from lighter to the heavier chalcogens, hydrogen bonding plays a less, while chalcogen bonding an increasingly important role for the coordination of anions. Anion-pi interactions also show importance, especially for the sulfur and selenium derivatives. The noncovalent interaction modes of 2-chalcogeno-imidazolium salts have been studied in the solid state, in solution by DOSY, NMR titration and activation experiments, as well as in silico. A combined anion-pi /chalcogen bonding interaction mode prevails for most compounds. For the tellurium derivatives, the pure chalcogen bonding gains in importance, while hydrogen bonding becomes more relevant for the sulfur analogs. image

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2024. Vol. 30, no 33, article id e202400608
Keywords [en]
Chalcogen Bonding, Anion Binding, Hydrogen Bonding, Anion-pi, Organocatalysis
National Category
Organic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-541380DOI: 10.1002/chem.202400608ISI: 001223675800001PubMedID: 38604947OAI: oai:DiVA.org:uu-541380DiVA, id: diva2:1910670
Funder
EU, Horizon 2020, 638337Swedish Research Council, 2020-03431Available from: 2024-11-05 Created: 2024-11-05 Last updated: 2024-11-05Bibliographically approved

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Erdélyi, Máté

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