» Articles » PMID: 28875022

NMR Crystallography: Structure and Properties of Materials from Solid-state Nuclear Magnetic Resonance Observables

Overview
Journal IUCrJ
Date 2017 Sep 7
PMID 28875022
Citations 24
Authors
Affiliations
Soon will be listed here.
Abstract

This topical review provides a brief overview of recent developments in NMR crystallography and related NMR approaches to studying the properties of molecular and ionic solids. Areas of complementarity with diffraction-based methods are underscored. These include the study of disordered systems, of dynamic systems, and other selected examples where NMR can provide unique insights. Highlights from the literature as well as recent work from my own group are discussed.

Citing Articles

Deciphering the Topology of Sitagliptin Using an Integrated Approach.

Mathew R, Thomas B ACS Omega. 2025; 10(2):2289-2295.

PMID: 39866596 PMC: 11755177. DOI: 10.1021/acsomega.4c09930.


IUCrJ on passing its tenth anniversary and entering its second decade: progress, current status and prospects for the future.

Allen A IUCrJ. 2024; 12(Pt 1):1-3.

PMID: 39704730 PMC: 11707694. DOI: 10.1107/S205225252401217X.


Electron diffraction and solid-state NMR reveal the structure and exciton coupling in a eumelanin precursor.

Vinod K, Mathew R, Jandl C, Thomas B, Hariharan M Chem Sci. 2024; .

PMID: 39345764 PMC: 11423530. DOI: 10.1039/d4sc05453a.


Uniform chi-squared model probabilities in NMR crystallography.

Mueller L Faraday Discuss. 2024; 255(0):203-221.

PMID: 39311003 PMC: 11710992. DOI: 10.1039/d4fd00114a.


Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data.

Rahman M, Dannatt H, Blundell C, Hughes L, Blade H, Carson J J Phys Chem A. 2024; 128(10):1793-1816.

PMID: 38427685 PMC: 10945485. DOI: 10.1021/acs.jpca.3c07732.


References
1.
Viger-Gravel J, Leclerc S, Korobkov I, Bryce D . Direct investigation of halogen bonds by solid-state multinuclear magnetic resonance spectroscopy and molecular orbital analysis. J Am Chem Soc. 2014; 136(19):6929-42. DOI: 10.1021/ja5013239. View

2.
Dracinsky M, Bour P, Hodgkinson P . Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations. J Chem Theory Comput. 2016; 12(3):968-73. DOI: 10.1021/acs.jctc.5b01131. View

3.
Ashbrook S, McKay D . Combining solid-state NMR spectroscopy with first-principles calculations - a guide to NMR crystallography. Chem Commun (Camb). 2016; 52(45):7186-204. DOI: 10.1039/c6cc02542k. View

4.
Kerr H, Softley L, Suresh K, Hodgkinson P, Evans I . Structure and physicochemical characterization of a naproxen-picolinamide cocrystal. Acta Crystallogr C Struct Chem. 2017; 73(Pt 3):168-175. PMC: 5391861. DOI: 10.1107/S2053229616011980. View

5.
Widdifield C, Robson H, Hodgkinson P . Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics. Chem Commun (Camb). 2016; 52(40):6685-8. DOI: 10.1039/c6cc02171a. View