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Themed collection NMR crystallography

24 items
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Front cover

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From the themed collection: NMR crystallography
Cover

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From the themed collection: NMR crystallography
Editorial

NMR crystallography

Welcome to this CrystEngComm themed issue on NMR crystallography

Graphical abstract: NMR crystallography
From the themed collection: NMR crystallography
Highlight

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.

Graphical abstract: NMR crystallography on paramagnetic systems: solved and open issues
From the themed collection: NMR crystallography
Highlight

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.

Graphical abstract: NMR crystallography of amides, peptides and protein–ligand complexes
From the themed collection: NMR crystallography
Highlight

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.

Graphical abstract: Beyond periodicity: probing disorder in crystalline materials by solid-state nuclear magnetic resonance spectroscopy
From the themed collection: NMR crystallography
Highlight

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.

Graphical abstract: NMR crystallography driven structure determination: nanoporous materials
From the themed collection: NMR crystallography
Highlight

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.

Graphical abstract: NMR crystallography: the use of dipolar interactions in polymorph and co-crystal investigation
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Structural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculations
From the themed collection: NMR crystallography
Open Access Paper

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.

Graphical abstract: A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: NMR-crystallographic study of two-dimensionally self-assembled cyclohexane-based low-molecular-mass organic compounds
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Whewellite, CaC2O4⋅H2O: structural study by a combined NMR, crystallography and modelling approach
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Effect of ancillary ligand on electronic structure as probed by 51V solid-state NMR spectroscopy for vanadium–o-dioxolene complexes
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: 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
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: NMR crystallography of sodium diphosphates: combining dipolar, shielding, quadrupolar, diffraction, and computational information
From the themed collection: NMR crystallography
Open Access Paper

11 B and 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.

Graphical abstract: 11B and 23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: A graph theory approach to structure solution of network materials from two-dimensional solid-state NMR data
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Identifying H–N proximities in solid-state NMR using 14N overtone irradiation under fast MAS
From the themed collection: NMR crystallography
Open Access Paper

Application of 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.

Graphical abstract: Application of NMR crystallography to the determination of the mechanism of charge-balancing in organocation-templated AlPO STA-2
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach
From the themed collection: NMR crystallography
Paper

Measurement of the shortest hetero-nuclear distances in multiple-spin systems using constant-time correlation NMR methods

Experimental 27Al131P 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.

Graphical abstract: Measurement of the shortest hetero-nuclear distances in multiple-spin systems using constant-time correlation NMR methods
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Refining crystal structures with experimental 13C NMR shift tensors and lattice-including electronic structure methods
From the themed collection: NMR crystallography
Paper

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.

Graphical abstract: Study of the thermal processes in molecular crystals of peptides by means of NMR crystallography
From the themed collection: NMR crystallography
24 items

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.

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