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New methods for structure determination and speciation by NMR crystallography

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Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

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Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Berlin2023

A data-driven interpretation of the stability of organic molecular crystals

Michele Ceriotti, Edgar Albert Engel, Maria Pakhnova

Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A particularly active and fr ...

ROYAL SOC CHEMISTRY2023

Chemical Shift-Dependent Interaction Maps in Molecular Solids

David Lyndon Emsley, Manuel Cordova

Structure determinationof molecular solids through NMR crystallographyrelies on the generation of a comprehensive set of candidate crystalstructures and on the comparison of chemical shifts computed for thosecandidates with experimental values. Exploring t ...

AMER CHEMICAL SOC2023

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Pd-catalyzed cyclizative functionalization of γ-hydroxyalkenes affords tetrahydrofuran derivatives via a key 5-exo-trig oxypalladation step. Herein, we report a palladium(II)-catalyzed, Selectfluor-mediated formal 6-endo-trig fluorocycloetherification of γ ...

2023

De Novo Crystal Structure Determination from Machine Learned Chemical Shifts

David Lyndon Emsley, Albert Hofstetter, Manuel Cordova, Martins Balodis

Determination of the three-dimensional atomic-level structure of powdered solids is one of the key goals in current chemistry. Solid-state NMR chemical shifts can be used to solve this problem, but they are limited by the high computational cost associated ...

AMER CHEMICAL SOC2022

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Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic reson ...

NATURE RESEARCH2021

The Role of Alkyl Chain Length and Halide Counter Ion in Layered Dion−Jacobson Perovskites with Aromatic Spacers

Jacques-Edouard Moser, Jovana Milic, Joachim Maier, Michael Allan Hope, George Cameron Fish, Algirdas Ducinskas, Loï Charles Carbone, Davide Moia

Layered hybrid perovskites based on Dion−Jacobson phases are of interest to various optoelectronic applications. However, the understanding of their structure−property relationships remains limited. Here, we present a systematic study of Dion−Jacobson pero ...

2021

NMR spectroscopy probes microstructure, dynamics and doping of metal halide perovskites

David Lyndon Emsley, Dominik Józef Kubicki

Solid-state magic-angle spinning NMR spectroscopy is a powerful technique to probe atomic-level microstructure and structural dynamics in metal halide perovskites. It can be used to measure dopant incorporation, phase segregation, halide mixing, decomposit ...

NATURE PORTFOLIO2021

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

David Lyndon Emsley, Pinelopi Moutzouri

We review our recent paper which resolves the long-standing dilemma of the location and nature of the six-fold coordinated aluminum in calcium aluminate silicate hydrate (C-A-S-H) samples. First principles calculations predict that at high Ca:Si and H2O ra ...

SWISS CHEMICAL SOC2021