Welcome to this CrystEngComm themed issue on NMR crystallography
NMR crystallography on paramagnetic systems: solved and open issues
Paramagnetism-based restraints are suitable to assess spatial relationships among molecules, thus representing an ideal tool for NMR crystallography.
NMR crystallography of amides, peptides and protein–ligand complexes
NMR crystallography allows the determination of molecular and supramolecular structures which are not amenable to standard X-ray crystallography.
Beyond periodicity: probing disorder in crystalline materials by solid-state nuclear magnetic resonance spectroscopy
In this highlight we show that solid-state NMR can probe the structure of crystalline materials when disorder is present and, hence, this provides a method to extend the periodic-based description obtained by diffraction techniques.
NMR crystallography driven structure determination: nanoporous materials
The NMR-driven structure determination of nanoporous crystals provides access to the average framework and non-periodic parts of the structure.
NMR crystallography: the use of dipolar interactions in polymorph and co-crystal investigation
The use of dipolar interaction in solid-state NMR spectroscopy represents a powerful tool to access information on chemical structure of polymorphs and co-crystals.
Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
High field solid state 33S NMR and DFT calculations are employed for structural assessments in sulfates of groups I–III elements.
A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
An NMR crystallographic approach is used to describe the H bonding arrangements in benzoic acid and the corresponding Group I alkali metal hydrogen dibenzoate systems.
NMR-crystallographic study of two-dimensionally self-assembled cyclohexane-based low-molecular-mass organic compounds
By combining synthesis, SEM and NMR-crystallographic methods, we studied the morphology and derived structural models of three 2D supramolecular low-molecular-mass organic compounds.
Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach
The crystal structure of whewellite, CaC2O4⋅H2O, is studied by the combination of DFT relaxation, solid state NMR and GIPAW calculations.
Effect of ancillary ligand on electronic structure as probed by 51V solid-state NMR spectroscopy for vanadium–o-dioxolene complexes
51 V magic angle spinning NMR spectroscopy reveals that substituting the ancillary ligand in vanadium(V) complexes containing o-dioxolene ligands changes the electron structure at the metal center.
An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and π–π interactions in driving cocrystallisation of indomethacin and nicotinamide
The cocrystallisation of indomethacin and nicotinamide is investigated by NMR crystallography approaches that correct the DFT energy for dispersion effects.
NMR crystallography of sodium diphosphates: combining dipolar, shielding, quadrupolar, diffraction, and computational information
Information available from various NMR interactions is combined with X-ray diffraction and computational chemistry to refine crystal structures which are in agreement with all available data.
23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite
Ultrahigh-field 11B MAS NMR coupled with DFT calculations of electric-field gradients assist in refining the crystal structure of the borate mineral, ulexite.
A graph theory approach to structure solution of network materials from two-dimensional
solid-state NMR data
An NMR crystallography strategy is presented for determining crystal structures of network materials such as zeolites from a single 2D NMR spectrum using concepts from graph theory.
Identifying H–N proximities in
solid-state NMR using 14N overtone irradiation under fast MAS
Two different methods for using 14N overtone irradiation to observe H–N correlations in solid-state NMR are discussed.
NMR crystallography to the determination of the mechanism of charge-balancing in organocation-templated AlPO STA-2
The mechanism of charge balance in an as-made aluminophosphate framework is investigated using a combination of multi-dimensional multinuclear NMR spectroscopy and DFT calculations.
Structural study of calcium phosphonates: a combined synchrotron powder diffraction,
solid-state NMR and first-principle calculations approach
Calcium phenyl and butylphosphonate phases have been synthesized and studied by synchrotron powder diffraction, NMR and first principles calculations.
Measurement of the shortest hetero-nuclear distances in multiple-spin systems using constant-time correlation
Experimental 27Al1–31P CT-D-HMQC trajectories of VPI-5 with SFAM-1reg.2 and τtot = 4 ms. CT-D-HMQC allows measuring inter-nuclear distances in multi-spin systems.
A molecular dynamics study of the effects of fast molecular motions on
solid-state NMR parameters
The influence of fast molecular motions on NMR parameters is explored by a combination of DFT molecular dynamics and NMR tensor calculations.
Refining crystal structures with experimental
13C NMR shift tensors and lattice-including electronic structure methods
Ultra-high resolution crystal structures can be derived from 13C NMR tensor data and DFT refinements that include lattice fields.
Study of the thermal processes in molecular crystals of
peptides by means of NMR crystallography
1D and 2D Very Fast Magic Angle Spinning (VF MAS) NMR experiments with sample rotation up to 55 kHz were applied to study both the dihydrate form of Tyr–(D)Ala–Phe–Gly (N-terminal sequence of opioid peptide dermorphin) and the anhydrous form, which was obtained by thermal treatment.
About this collection
This CrystEngComm themed issue brings together a series of papers showcasing recent advances in the use of NMR Crystallography for characterizing structure and dynamics in solids.