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Double Chalcogen Bonds: Crystal Engineering Stratagems via Diffraction and Multinuclear Solid-State Magnetic
Vijith Kumar1, Yijue Xu1, David L Bryce1
1Department of Chemistry and Biomolecular Sciences, University of Ottawa, 10 Marie Curie Private, Ottawa, Ontario, K1N 6N5, Canada.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|December 4, 2019
Summary
Novel selenium and tellurium compounds form strong chalcogen bonds, enabling crystal engineering. These findings pave the way for creating new materials and detecting these bonds using solid-state NMR.
Area of Science:
- Supramolecular Chemistry
- Crystal Engineering
- Solid-State Chemistry
Background:
- Group 16 chalcogens possess Lewis-acidic σ-holes capable of forming chalcogen bonds.
- Chalcogen bonds are attractive supramolecular interactions with electron-rich partners.
Purpose of the Study:
- Investigate novel chalcogen-bonded cocrystals using experimental and computational methods.
- Explore the potential of dicyanoselenadiazole and dicyanotelluradiazole derivatives as supramolecular synthons.
- Establish correlations between NMR parameters and chalcogen bonding geometry.
Main Methods:
- Single-crystal X-ray diffraction
- Solid-state 77Se and 125Te Nuclear Magnetic Resonance (NMR) spectroscopy
- Natural localized molecular orbital (NLMO) density functional theory (DFT) analysis
Main Results:
- Dicyanoselenadiazole and dicyanotelluradiazole derivatives effectively form double chalcogen bonds with various electron donors.
- Established correlations between NMR parameters (chemical shift tensors) and local chalcogen bonding geometry.
- Elucidated relationships between the electronic environment and NMR parameters via DFT analysis.
Conclusions:
- Dicyanoselenadiazole and dicyanotelluradiazole are promising synthons for crystal engineering via chalcogen bonds.
- Solid-state NMR protocols can reliably detect chalcogen bonding interactions in powdered materials.
- This systematic study provides a foundation for designing multicomponent systems based on chalcogen bonding.
Keywords:
chalcogen bondscrystal engineeringdicyanoselenadiazoledicyanotelluradiazolemolecular orbital analysissolid-state NMRMore Related Videos
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