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Crystals
Special Issues
Photocrystallography and Solid-State Structural Dynamics
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Photocrystallography and Solid-State Structural Dynamics

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

Deadline for manuscript submissions: closed (31 December 2018) | Viewed by 16440

Special Issue Editors

Dr. Katarzyna N. Jarzembska

E-Mail Website
Guest Editor
Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland
Interests: photocrystallography; time-resolved X-ray diffraction; luminescent materials; computational modelling
Dr. Radosław Kamiński

E-Mail Website
Guest Editor
Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warsaw, Poland
Interests: photocrystallography; time-resolved X-ray diffraction; synchrotron radiation; (photo)crystallographic instrumentation

Special Issue Information

Dear Colleagues,

Studies of dynamic processes occurring in the solid state, in particular in crystals, upon external stimuli, such as light and electric field, constitute nowadays a broad field of research. It is not surprising, as comprehensive design is imperative, when we think of controllable materials which have numerous real-life applications, including novel light-emitting devices, optical storage technologies, or energy conversion. Therefore, deep and thorough understanding of material’s response to light or electric field perturbation is essential.

Photocrystallography, a term coined by Philip Coppens in 2003 (Chem. Commun. 2003, 12, 1317), combines crystallographic and spectroscopic techniques aimed at investigations of structural changes induced in crystals by light. Since the birth of photocrystallography in 1950s, when sun-light-induced chemical transformations were investigated by Gerhard M. J. Schmidt and co-workers, dramatic development of X-ray (both in-house and synchrotron) and laser (powerful light beam of a well-defined wavelength) techniques allowed for tracing of light- or electric-field-induced molecular changes with atomic resolution and unprecedented accuracy and precision. Furthermore, an increase of experimental capabilities enabled considerable shortening of the studied processes time-scales down to mili-, micro-, or even femtoseconds (at XFEL sources or through electron diffraction).

Hence, this Special Issue will be dedicated to all aspects of modern photocrystallography and structural dynamics in the solid state. We believe it will show the spectrum of current experimental and theoretical possibilities and developments, as well as indicate future perspectives and challenges.

Therefore, you are most welcome to contribute a research article to this Special Issue, presenting your particular scientific problems, related to structural changes induced by light or electric field, such as studies of solid-state reactions, excited state species, spin crossover processes, electron density polarisation, and so forth.

Dr. Katarzyna N. Jarzembska
Dr. Radosław Kamiński
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 2100 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

  • photocrystallography
  • solid-state chemical reactions
  • time-resolved X-ray diffraction
  • metastable states
  • in situ electric field

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Published Papers (3 papers)

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Research

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22 pages, 5452 KiB  
Article
On the Nature of Luminescence Thermochromism of Multinuclear Copper(I) Benzoate Complexes in the Crystalline State
by Katarzyna N. Jarzembska, Michał Hapka, Radosław Kamiński, Wojciech Bury, Sylwia E. Kutniewska, Dariusz Szarejko and Małgorzata M. Szczęśniak
Crystals 2019, 9(1), 36; https://doi.org/10.3390/cryst9010036 - 12 Jan 2019
Cited by 8 | Viewed by 5652
Abstract
A model luminescent [(PhCO2)4Cu4] (Cu4) complex in the crystalline state was investigated via combined crystallographic and spectroscopic techniques contributed substantially by theoretical modelling. The complex appeared to exhibit luminescence thermochromism, i.e., red phosphorescence at [...] Read more.
A model luminescent [(PhCO2)4Cu4] (Cu4) complex in the crystalline state was investigated via combined crystallographic and spectroscopic techniques contributed substantially by theoretical modelling. The complex appeared to exhibit luminescence thermochromism, i.e., red phosphorescence at room temperature which changes to green when lowering the temperature to 90 K. The low-energy emissive state was assigned as a cluster-centred triplet, 3CC. The emission from this state predicted in TDDFT (~635 nm) matches the experimental red band observed at 660–715 nm. In contrast, the nature of the high-energy “green” band was less straightforward. The next reached cluster-centred triplet excited state occurred to be energetically close to the experimental value of ~545 nm. The two excited states also exhibit significant metal-to-ligand and ligand-to-metal charge transfer characteristics, especially for solid-state distorted geometries. In both cases the cluster core was expected to become notably contracted when compared to the ground state. Time-resolved photocrystallographic results supported the computationally predicted core contraction upon excitation. Additionally, the differences between the spectroscopic behaviour of the related tetra- and hexanuclear copper(I) complexes, Cu4 and Cu6 (i.e., [(PhCO2)6Cu6]) in the crystalline state were discussed and examined. It appeared that crystal packing may constitute an important factor as far as the lack of luminescence thermochromism in the latter case is concerned. Synopsis: Structure–property relationships characterising a model luminescent [(PhCO2)4Cu4] (Cu4) complex in the crystalline state were investigated via combined crystallographic and spectroscopic techniques contributed by theoretical modelling, and compared with the properties of the related [(PhCO2)6Cu6] (Cu6) complex. Full article
(This article belongs to the Special Issue Photocrystallography and Solid-State Structural Dynamics)
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13 pages, 5560 KiB  
Article
Structural Transformations in Crystals Induced by Radiation and Pressure. Part 7. Molecular and Crystal Geometries as Factors Deciding about Photochemical Reactivity under Ambient and High Pressures
by Krzysztof Konieczny, Arkadiusz Ciesielski, Julia Bąkowicz, Tomasz Galica and Ilona Turowska-Tyrk
Crystals 2018, 8(7), 299; https://doi.org/10.3390/cryst8070299 - 20 Jul 2018
Cited by 5 | Viewed by 2934
Abstract
We studied the photochemical reactivity of salts of 4-(2,4,6-triisopropylbenzoyl)benzoic acid with propane-1,2-diamine (1), methanamine (2), cyclohexanamine (3), and morpholine (4), for compounds (1), (3), and (4) at 0.1 MPa [...] Read more.
We studied the photochemical reactivity of salts of 4-(2,4,6-triisopropylbenzoyl)benzoic acid with propane-1,2-diamine (1), methanamine (2), cyclohexanamine (3), and morpholine (4), for compounds (1), (3), and (4) at 0.1 MPa and for compounds (1) and (2) at 1.3 GPa and 1.0 GPa, respectively. The changes in the values of the unit cell parameters after UV irradiation and the values of the intramolecular geometrical parameters indicated the possibility of the occurrence of the Norrish–Yang reaction in the case of all the compounds. The analysis of the intramolecular geometry and free spaces revealed which o-isopropyl group takes part in the reaction. For (1), the same o-isopropyl group should be reactive at ambient and high pressures. In the case of (2), high pressure caused the phase transition from the space group I2/a with one molecule in the asymmetric unit cell to the space group P1¯ with two asymmetric molecules. The analysis of voids indicated that the Norrish–Yang reaction is less probable for one of the two molecules. For the other molecule, the intramolecular geometrical parameters showed that except for the Norrish–Yang reaction, the concurrent reaction leading to the formation of a five-membered ring can also proceed. In (3), both o-isopropyl groups are able to react; however, the bigger volume of a void near 2-isopropyl may be the factor determining the reactivity. For (4), only one o-isopropyl should be reactive. Full article
(This article belongs to the Special Issue Photocrystallography and Solid-State Structural Dynamics)
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Review

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4328 KiB  
Review
Aromatic C-Nitroso Compounds and Their Dimers: A Model for Probing the Reaction Mechanisms in Crystalline Molecular Solids
by Ivana Biljan and Hrvoj Vančik
Crystals 2017, 7(12), 376; https://doi.org/10.3390/cryst7120376 - 14 Dec 2017
Cited by 12 | Viewed by 7110
Abstract
This review is focused on the dimerization and dissociation of aromatic C-nitroso compounds and their dimers, the reactions that could be used as a convenient model for studying the thermal organic solid-state reaction mechanisms. This molecular model is simple because it includes formation [...] Read more.
This review is focused on the dimerization and dissociation of aromatic C-nitroso compounds and their dimers, the reactions that could be used as a convenient model for studying the thermal organic solid-state reaction mechanisms. This molecular model is simple because it includes formation or breaking of only one covalent bond between two nitrogen atoms. The crystalline molecular solids of nitroso dimers (azodioxides) dissociate by photolysis under the cryogenic conditions, and re-dimerize by slow warming. The thermal re-dimerization reaction is examined under the different topotactic conditions in crystals: disordering, surface defects, and phase transformations. Depending on the conditions, and on the molecular structure, aromatic C-nitroso compounds can associate to form one-dimensional polymeric structures and are able to self-assemble on gold surfaces. Full article
(This article belongs to the Special Issue Photocrystallography and Solid-State Structural Dynamics)
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