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Crystals
Special Issues
Exploring the Frontier of MOFs through Crystallographic Studies
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Exploring the Frontier of MOFs through Crystallographic Studies

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystalline Metals and Alloys".

Deadline for manuscript submissions: closed (15 April 2024) | Viewed by 1189

Special Issue Editors

Dr. Chris Hebert Franco

E-Mail Website
Guest Editor
Centro de Química Estrutural, Institute of Molecular Sciences, Departamento de Engenharia Química, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, Portugal
Interests: crystallography; metal-organic frameworks (MOFs); coordination polymers; materials science; inorganic chemistry; topological studies; catalyst
Dr. Tiago Daniel Adriano Fernandes

E-Mail Website
Guest Editor
Centro de Química Estrutural, Institute of Molecular Sciencies, Associação do Instituto Superior Técnico para a Investigação e Desenvolvimento, Lisbon University, 1049-001 Lisbon, Portugal
Interests: metal–organic frameworks; coordination polymers; coordination chemistry; characterization; biopolymers
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metal–organic frameworks (MOFs) have gained special interest over the last few years due to their structure–activity relationship properties; nevertheless, they can only be explored when crystallographic studies and topological approaches are feasible. In this context, single-crystal X-ray diffraction is one of the most accurate methods for the determination and description of a crystalline material and is one of the essential ladders to understanding the applications of these materials in fields such as drug release, catalyst systems, antibacterials, and much more. Therefore, crystallographic studies are a powerful tool used to determine and describe several material properties, such as hydrogen bond interactions, guest molecule adsorption and desorption, phase transitions, as well as the coordination environment and oxidation state of metals. Despite their critical importance, they can act as a bottleneck in the advancement of research in various fields of science and technology. Since it is commonly not possible to grow crystals of satisfactory quality and size for analysis, typically due to the large unoccupied spaces filled with solvent molecules, a special data collection strategy should be used from time to time. Although newer characterization techniques such as powder X-ray diffraction and 3D electron diffraction have been explored throughout this period, solid-state characterization based on crystallography still reveals challenges to be overcome in the determination of crystal structure and the description of MOF-based materials.

In this Special Issue, we propose a thorough discussion of the structure–activity relationship properties of MOFs based on crystallographic studies, demonstrating the relevance of this topic and the problems that must be faced. Among the topics of interest are theoretical and/or empirical research exploring applied crystallographic studies of MOFs, as well as innovative synthesis methods to improve MOF crystallization, new methods for data collection, and MOF characterization.

Dr. Chris Hebert Franco
Dr. Tiago A. Fernandes
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

  • X-ray diffraction
  • crystallography
  • metal–organic frameworks
  • topological studies
  • structural proprieties
  • new techniques
  • characterization
  • rational design

Published Papers (1 paper)

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Research

14 pages, 5836 KiB  
Article
Camphor Sulfonimine Compounds: Bottom-Up Design of MOFs from Organic Frameworks Based on X-rays and DFT-D3
by Joana Pais da Costa, Maria Fernanda Nascimento Neves de Carvalho and Adelino Moura Galvão
Crystals 2023, 13(10), 1499; https://doi.org/10.3390/cryst13101499 - 14 Oct 2023
Viewed by 724
Abstract
DFT-D3 calculations based on structural X-ray diffraction data obtained for 3-oxo-camphorsulfonyl imine (1), camphorsulfonyl chloride (2) and seven camphor sulfonimines (O2SNC10H13NR, L1−L7), from which L2 (R=4-OHC6 [...] Read more.
DFT-D3 calculations based on structural X-ray diffraction data obtained for 3-oxo-camphorsulfonyl imine (1), camphorsulfonyl chloride (2) and seven camphor sulfonimines (O2SNC10H13NR, L1−L7), from which L2 (R=4-OHC6H4), L4 (R=4-ClC6H4) and L6 (R=3,5-(CH3)2C6H3) are synthesized and characterized in this work, provide information into the intra- and inter-molecular interactions with concomitant elucidation of the supramolecular arrangement of the compounds. The DFT-D3 calculations performed in small clusters of two or three molecular units reproduce the interactions observed via X-ray analyses, showing that, as a general trend, the structural arrangement of the molecules is driven by electronic rather than by packing parameters. In all compounds, the self-assembly of 3D structures involves the sulfonyl imine group (-NSO2) either to establish hydrogen bonds through oxygen atoms or non-classic oxygen–aliphatic hydrogen or non-bonding interactions (NBIs), which also involve sulfonyl oxygen atoms. Interestingly, the camphor sulfonimine compounds (L2, L3), having protic groups (R=C6H4X:X=OH, L2 or X=NH2, L3) at the aromatic imine substituents (=NR), present an extra π-π stacking, which is absent in the other compounds’ aromatic derivatives. The X-ray analysis shows that all the reported camphor sulfonimine compounds display the E configuration with respect to the imine substituent (R). The study of the redox behavior of the compounds by cyclic voltammetry enables insight into the solution properties of the compounds and the rationalization of the molecular interactions that stand in the solid and solution states. Camphor sulfonimine compounds (L) display appropriate binding atoms to coordinate transition metals. The results herein show that monodentate coordination through the nitrogen atom of the sulfonimine five-membered ring to the {Ag(NO3)} metal center is favored. When this imine nitrogen atom is not itself involved in the organic framework, DFT-D3 calculations show that the complexation does not affect the non-covalent interactions that are reproduced in the MOF structure. Full article
(This article belongs to the Special Issue Exploring the Frontier of MOFs through Crystallographic Studies)
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