Double Chalcogen Bonds: Crystal Engineering Stratagems via Diffraction and Multinuclear Solid-State Magnetic Resonance Spectroscopy.

07:00 EST 3rd December 2019 | BioPortfolio

Summary of "Double Chalcogen Bonds: Crystal Engineering Stratagems via Diffraction and Multinuclear Solid-State Magnetic Resonance Spectroscopy."

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.


Journal Details

This article was published in the following journal.

Name: Chemistry (Weinheim an der Bergstrasse, Germany)
ISSN: 1521-3765


DeepDyve research library

PubMed Articles [8304 Associated PubMed Articles listed on BioPortfolio]

Phase-space matching between bent Laue and flat Bragg crystals.

Through phase-space analysis of Dumond diagrams for a flat Bragg crystal, a single bent Laue crystal and a monochromator consisting of double-bent Laue crystals, this work shows that it is possible to...

Hydrothermal Synthesis and Crystal Structure of a (BaK)BiO Double-Perovskite Superconductor with Onset of the Transition ∼ 30 K.

A new superconducting double perovskite was successfully synthesized by a low-temperature hydrothermal reaction at 240 °C. The crystal structure refinement of this double perovskite was done by singl...

X-ray diffraction in superabsorbing crystals: absorption intrinsic width.

The several mathematical formulations of X-ray diffraction theory facilitate its understanding and use as a materials characterization technique, since one can opt for the simplest formulation that ad...

Production of High-Value Polyunsaturated Fatty Acids Using Microbial Cultures.

Microbes can produce not only commodity fatty acids, such as palmitic acid (16:0) and stearic acid (18:0), but also high-value fatty acids (essential fatty acids). Most high value fatty acids belong t...

The double-faced nature of hydrogen bonding in hydroxyl-functionalized ionic liquids shown by neutron diffraction and molecular dynamics simulations.

We characterize the double-faced nature of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of neutron diffraction with isotopic substitution (NDIS), molecular dynamics (MD) simulati...

Clinical Trials [2109 Associated Clinical Trials listed on BioPortfolio]

Use of Hair to Diagnose the Presence of Breast Cancer

Using synchrotron X-ray diffraction, it has been reported that a hair from an individual with breast cancer exhibits a difference in its molecular structure compared to that of an individu...

Co-crystal E-58425 vs Tramadol and Celecoxib for Moderate to Severe Acute Pain After Bunionectomy. Phase III Clinical Trial.

This is a Phase 3, randomized, double-blind, controlled, parallel-group, multicenter clinical trial with co-crystal E-58425 compared to tramadol, to celecoxib, and to placebo. The primary ...

Reversing Diabetic Peripheral Neuropathy Through Exercise

This cross-over design study proposes an innovative multinuclear MRI approach to gain mechanistic insight into the exercise-associated adaptations in lower leg muscle function and peripher...

Inner Engineering Online (IEO) Intervention for a Specific Company Employee Program

In this randomized controlled trial; differences in overall stress, burnout and wellbeing will be assessed for employees of a company participating in Inner Engineering Online, an online m...

Inner Engineering Yoga Program on Short and Long Term Health Effects (ISHA-Impact): A Longitudinal Study

This study intends to include any participant who has registered and plans to attend the Inner Engineering In-Person Completion Course. This course was offered at two time periods (March a...

Medical and Biotech [MESH] Definitions

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.

Quick Search

DeepDyve research library

Relevant Topic

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...

Searches Linking to this Article