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Crystals
Special Issues
NMR Crystallography: Future Perspectives in Materials Characterization
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NMR Crystallography: Future Perspectives in Materials Characterization

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (20 April 2023) | Viewed by 4586

Special Issue Editors

Dr. Inês C. B. Martins

E-Mail Website
Guest Editor
Department of Pharmacy, Faculty of Health and Medical Sciences, University of Copenhagen Universitetsparken 2, 2100 Copenhagen, Denmark
Interests: crystalline and amorphous pharmaceutical solid forms; poly(a)morphs; ball milling; solid-state characterization; crystal structure determination; X-ray diffraction; total scattering; molecular dynamics simulations
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Yaroslav Khimyak

E-Mail Website
Guest Editor
Norwich Research Park, University of East Anglia, Norwich NR4 7TJ, UK
Interests: supramolecular chemistry; NMR crystallography; crystal engineering; pharmaceutical materials; soft matter; intermolecular interaction; solid-state NMR

Special Issue Information

Dear Colleagues,

Our world contains a wide variety of organic and inorganic solid materials. They are formed by molecules and/or ions that may interact with each other in periodic (crystalline) or non-periodic (amorphous) ways. Knowledge of how molecules interact with each other is fundamental to understand key properties and function of solid-state materials. Two fundamental questions have been frequently asked in research fields dedicated to the study of crystalline and amorphous solid-state materials:

What type of intermolecular interactions are present in the material? Can we draw a correlation between the intermolecular interactions and the materials’ function and properties?

NMR crystallography is a sophisticated solid-state characterization tool capable of addressing these questions. It provides detailed structural information about both intra- and intermolecular atomic interactions. The combination of solid-state NMR spectroscopy with X-ray diffraction and quantum mechanical calculations is a powerful approach for the determination, validation and refinement of crystalline materials. In recent years, NMR crystallography has massively progressed towards the development of multi-dimensional correlation techniques, focused on improving its sensitivity in the structure determination of crystalline as well as amorphous materials.

This Special Issue aims to share the latest progresses in NMR crystallography in the structural characterization of crystalline and amorphous materials. To this end, we invite the submission of papers covering broad topics in the field of NMR crystallography, from the development and improvement of the technique to its use in the characterization of materials with potential application in all research areas.

Dr. Inês C. B. Martins
Prof. Dr. Yaroslav Khimyak
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  •  structure determination and validation
  •  X-ray diffraction, solid-state NMR and DFT calculations
  •  materials characterization
  •  solid-state materials
  •  crystalline and amorphous materials
  •  pharmaceutics
  •  organic and inorganic materials

Published Papers (2 papers)

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21 pages, 4259 KiB  
Article
Structural Determination of the Hexacoordinated [Zn(L)2]2+ Complex Isomer Type Using Solution-State NMR, DFT Calculations and X-ray Crystallography
by Berislav Perić, Natalija Pantalon Juraj, Zoran Štefanić and Srećko I. Kirin
Crystals 2023, 13(1), 16; https://doi.org/10.3390/cryst13010016 - 22 Dec 2022
Viewed by 1460
Abstract
The isomerism of zinc complex [Zn(L)2]2+ with tridentate ligand L having acetamide and pyridine groups on each side of the central amino- nitrogen atom has been investigated by DFT calculations, liquid state NMR and single-crystal X-ray diffraction. DFT was used [...] Read more.
The isomerism of zinc complex [Zn(L)2]2+ with tridentate ligand L having acetamide and pyridine groups on each side of the central amino- nitrogen atom has been investigated by DFT calculations, liquid state NMR and single-crystal X-ray diffraction. DFT was used for obtaining the ensembles of low-energy conformers of L and [Zn(L)2]2+ and for the calculation of NMR parameters for all conformers. For all generated conformers of L and [Zn(L)2]2+, the Mean Absolute Error [MAE(conf)] was tested as a structural quality parameter and compared with MAE(Bolz) for Boltzmann weighted ensembles. The most populated conformers had MAE(conf) values below 0.1 and 1 ppm for 1H shifts and 13C shifts, respectively. For the [Zn(L)2]2+ complex, the mer- C2 symmetric isomer was the most stable, in accordance with the X-ray structure of [Zn(L)2]2[SiF6][BF4]2. The cancellation of the magnetic equivalence of some nuclei valid for free L, when coordinated to the Zn2+ cation, was theoretically explained by the correct averaging of NMR parameters in the calculation procedure. Full article
(This article belongs to the Special Issue NMR Crystallography: Future Perspectives in Materials Characterization)
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20 pages, 4913 KiB  
Perspective
NMR Crystallography as a Vital Tool in Assisting Crystal Structure Determination from Powder XRD Data
by Kenneth D. M. Harris
Crystals 2022, 12(9), 1277; https://doi.org/10.3390/cryst12091277 - 8 Sep 2022
Cited by 3 | Viewed by 2463
Abstract
Powder X-ray diffraction (XRD) and solid-state NMR spectroscopy are complementary techniques for investigating the structural properties of solids, and there are considerable opportunities and advantages to applying these techniques synergistically together in determining the structural properties of crystalline solids. This article provides an [...] Read more.
Powder X-ray diffraction (XRD) and solid-state NMR spectroscopy are complementary techniques for investigating the structural properties of solids, and there are considerable opportunities and advantages to applying these techniques synergistically together in determining the structural properties of crystalline solids. This article provides an overview of the potential to exploit structural information derived from solid-state NMR data to assist and enhance the process of crystal structure determination from powder XRD data, focusing in particular on the structure determination of organic molecular materials. Full article
(This article belongs to the Special Issue NMR Crystallography: Future Perspectives in Materials Characterization)
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