David L. Bryce
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View article: Impact of shared facilities in advancing solid-state NMR research: 2025 edition
Impact of shared facilities in advancing solid-state NMR research: 2025 edition Open
Shared research facilities (SRFs) offer researchers cost-effective access to advanced analytical instrumentation that individual laboratories may find challenging to acquire or maintain. By centralizing resources, SRFs support a diverse us…
NMR Crystallographic Journey from Light to Heavy Atoms of Mercury(II)-DOTAM Complexes and Extraction of Related Structural Parameters Open
Complexes of macrocyclic ligands are routinely used as MRI contrast agents and radionuclide carriers for PET and SPECT diagnostics and radiotherapy. This study explores the structural and electronic environments of two materials containing…
NMR Crystallographic Investigation Coupled with Molecular Dynamics Simulations Reveals the Nature of Disorder in Chlorpromazine Hydrochloride Solvatomorphs Open
Chlorpromazine, a widely used antipsychotic medication formulated as a hydrochloride salt, has been a significant active pharmaceutical ingredient (API) for the treatment of schizophrenia for much of the last century. This work presents a …
Understanding Non-Covalent Interactions in Diphenyldiselenide and Diphenylselenide Cocrystals Using a Combined <sup>77</sup>Se Magic-Angle Spinning Solid-State NMR and Quantum Chemical Analysis Approach Open
Chalcogen bonds are σ-hole interactions that arise from the net attractive forces between an electron-deficient chalcogen atom (such as selenium) and a Lewis base. In recent years, chalcogen bonds have become important noncovalent interact…
Practical aspects of Zeeman-perturbed NQR spectroscopy using an adjustable electromagnet Open
Quadrupolar-perturbed solid-state NMR spectroscopy is a highly useful and well-established method for studying quadrupolar nuclei. This method relies on a high ratio of the Larmor frequency to the quadrupolar frequency and is limited, ther…
A Historical Perspective on NMR Crystallography Open
A historical perspective on the development of NMR crystallography is presented. The concept of crystallography and the role of NMR in generating structural and crystallographic information on solids are discussed. A brief survey of topics…
<sup>127</sup>I Solid‐State NMR Spectroscopy of Organic Periodates Featuring Halogen Bonded IO<sub>4</sub><sup>−</sup> ⋅ ⋅ ⋅ IO<sub>4</sub><sup>−</sup> Adducts Open
Hydroxyanions and oxyanions can overcome electrostatic repulsion between like charges to form supramolecular architectures whose formation is driven by non‐covalent interactions such as hydrogen bonds and halogen bonds (HaB). We report her…
Chalcogen-bonded cocrystals and salt cocrystals <i>via</i> automated resonant acoustic mixing with a button operative bot Open
Resonant acoustic mixing (RAM) is shown to be a viable mechanochemical method for producing chalcogen-bonded cocrystals. A button operative bot is built to enable operation of the RAM instrument for extended periods required to form chalco…
Electrostatic Surface Potentials and Chalcogen‐Bonding Motifs of Substituted 2,1,3‐Benzoselenadiazoles Probed via <sup>77</sup>Se Solid‐State NMR Spectroscopy Open
Chalcogen bonds (ChB) are moderately strong, directional, and specific non‐covalent interactions that have garnered substantial interest over the last decades. Specifically, the presence of two σ‐holes offers great potential for crystal en…
Double-rotation (DOR) NMR spectroscopy: Progress and perspectives Open
Double-rotation (DOR) solid-state NMR spectroscopy is a high-resolution technique developed in the late 1980s. Although multiple-quantum magic-angle spinning (MQMAS) became the most widely used high-resolution method for half-integer spin …
View article: Definition of the pnictogen bond (IUPAC Recommendations 2023)
Definition of the pnictogen bond (IUPAC Recommendations 2023) Open
This recommendation proposes a definition for the term “pnictogen bond”; the term pnictogen bond designates a subset of the attractive interactions between an electrophilic region on a pnictogen atom in a molecular entity and a nucleophili…
Halogen-bonded cocrystals <i>via</i> resonant acoustic mixing Open
Resonant acoustic mixing (RAM) is shown to be an effective mechanochemical method for producing halogen-bonded cocrystals, characterized here by X-ray diffraction and solid-state NMR. An elusive stoichiomorph unobtainable by milling is fou…
CCDC 2234881: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2234882: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2234879: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2234880: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Recent developments in cocrystal engineering <i>via</i> σ-hole interactions. Synergies from X-ray diffraction, solid-state NMR and computational chemistry Open
Non-covalent -hole interactions, including e.g., halogen bonds, chalcogen bonds, pnictogen bonds, and tetrel bonds, offer a substantial range of cocrystal engineering opportunities in part owing to their tuneability and directionality.Sim…
View article: CCDC 2215844: Experimental Crystal Structure Determination
CCDC 2215844: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2215842: Experimental Crystal Structure Determination
CCDC 2215842: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2215845: Experimental Crystal Structure Determination
CCDC 2215845: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2215846: Experimental Crystal Structure Determination
CCDC 2215846: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 2215843: Experimental Crystal Structure Determination
CCDC 2215843: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Cover Feature: Rapid Access to Encapsulated Molecular Rotors via Coordination‐Driven Macrocycle Formation (Chem. Eur. J. 50/2023) Open
We've got you surrounded! Conjugated units that are encapsulated within the cavities of macrocycles can have unique properties often including the ability to rotate or wobble within an otherwise stationary crystal lattice. We introduce a s…
CCDC 2267964: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Tetrel bond in the triphenyltin(IV) chloride–cyclohexyldiphenylphosphane oxide (1/1) cocrystal Open
The single-crystal X-ray diffraction structure of the title compound, [SnCl(C 6 H 5 ) 3 ]·C 18 H 21 OP, is reported. The 1:1 cocrystal features a short and directional tetrel bond between tin and oxygen. The tin–oxygen distance is 2.346 (4…
CCDC 2266467: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Rapid Access to Encapsulated Molecular Rotors via Coordination‐Driven Macrocycle Formation Open
Macrocycle formation that relies upon trans metal coordination of appropriately placed pyridine ligands within an arylene ethynylene construct provides rapid and reliable access to molecular rotators encapsulated within macrocyclic stators…