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Group 16 chalcogens potentially provide Lewis acidic σ-holes, which are able to form attractive supramolecular interactions with electron rich partners via chalcogen bonds. Here, we report a multifaceted experimental and computational study of a large series of novel chalcogen bonded cocrystals prepared using the principles of crystal engineering. Single-crystal X-ray diffraction studies reveal that dicyanoselenodiazole and dicyanotelluradiazole derivatives work as promising supramolecular synthons with the ability to form double chalcogen bonds with a wide range of electron donors including halides and oxygen- and nitrogen-containing heterocycles. An extensive 77 Se and 125 Te solid-state nuclear magnetic resonance spectroscopic investigations of a cocrystals establishes correlations between the NMR parameters of selenium and tellurium and the local ChB geometry. The relationships between the electronic environment of the chalcogen bond and the 77 Se and 125 Te chemical shift tensors were elucidated through a natural localized molecular orbital density functional theory analysis. This systematic study of chalcogen bond based crystal engineering lays the foundations for the preparation of the various multicomponent systems and establishes solid-state NMR protocols to detect these interactions in powdered materials.
This article was published in the following journal.
Name: Chemistry (Weinheim an der Bergstrasse, Germany)
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The scattering of x-rays by matter, especially crystals, with accompanying variation in intensity due to interference effects. Analysis of the crystal structure of materials is performed by passing x-rays through them and registering the diffraction image of the rays (CRYSTALLOGRAPHY, X-RAY). (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
A collective term for a group of around nine geometric and positional isomers of LINOLEIC ACID in which the trans/cis double bonds are conjugated, where double bonds alternate with single bonds.
Method of using a polycrystalline powder and Rietveld refinement (LEAST SQUARES ANALYSIS) of X-RAY DIFFRACTION or NEUTRON DIFFRACTION. It circumvents the difficulties of producing single large crystals.
The study of crystal structure using X-RAY DIFFRACTION techniques. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The scattering of NEUTRONS by matter, especially crystals, with accompanying variation in intensity due to interference effects. It is useful in CRYSTALLOGRAPHY and POWDER DIFFRACTION.
Radiology is the branch of medicine that studies imaging of the body; X-ray (basic, angiography, barium swallows), ultrasound, MRI, CT and PET. These imaging techniques can be used to diagnose, but also to treat a range of conditions, by allowing visuali...