Special Issue "Structure, Properties and Behavior of Solid Materials Explored by In-Silico and Experimental Methods"

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

Deadline for manuscript submissions: 31 December 2019.

Special Issue Editor

Prof. Dr. Paola Paoli
E-Mail Website
Guest Editor
Department of Industrial Engineering, University of Florence, via S. Marta 3, 50139 Florence, Italy
Interests: single crystal and microcrystalline powder X-ray diffraction; computational chemistry; molecular and crystal structures of organic compounds, API and metal complexes; structure-property relationships; supramolecular chemistry; phase transitions; polymorphism

Special Issue Information

Dear Colleagues,

It is well known that the structure and properties of a given substance are closely related to each other, therefore the knowledge of the molecular and crystal arrangement is often a fundamental prerequisite to account for its properties and behavior, be it a metal complex, an active pharmaceutical ingredient (including its solvates, co-crystals, salts and formulations) or, more in general, the fundamental constituent of a material with given chemical–physical properties and functions. Then this knowledge can be exploited for purpose-driven (selective recognition, catalysis, transport, chemosensing, gas-storage, etc.) design and synthesis of new chemical species. In this context, diffraction, microscopic, thermal and spectroscopic techniques, just to name a few, are very popular and largely used for the investigation of solid forms and, when used jointly, they provide an almost complete picture of a solid. On the other hand, in-silico studies (including crystal structure prediction methods, Monte Carlo and molecular dynamics simulations, and quantum chemical calculations, to name but a few) are a source of additional information (e.g. energy landscape, dynamic behavior, electronic features, etc.) that often complement and supplement experimental data allowing for new insights.

This Special Issue aims at gathering research articles in which experiments and modeling are used as a synergistic complementary approach to assessing the structure, properties and behavior of solid materials. Contributions should focus on the strength of a tandem approach (experimental and theoretical) in addressing the large variety of issues and problems related to solid forms.

Prof. Dr. Paola Paoli
Guest Editor

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 papers will be 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 1400 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

  • Molecular and crystal structure of materials
  • Computational methods
  • Structure-property relationships

Published Papers (2 papers)

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Research

Open AccessArticle
Investigating Differences and Similarities between Betaxolol Polymorphs
Crystals 2019, 9(10), 509; https://doi.org/10.3390/cryst9100509 - 29 Sep 2019
Abstract
Betaxolol belongs to the class of β1-adrenergic blocking agent. Several polymorphs of racemic betaxolol have been reported in the literature, but only one of them (BE_I) had the crystal structure determined from single-crystal X-ray diffraction. Here, we present a new crystalline [...] Read more.
Betaxolol belongs to the class of β1-adrenergic blocking agent. Several polymorphs of racemic betaxolol have been reported in the literature, but only one of them (BE_I) had the crystal structure determined from single-crystal X-ray diffraction. Here, we present a new crystalline phase of betaxolol (BE_IV). Its solid-state structure has been obtained from single-crystal X-ray diffraction data. The molecular and crystal arrangements of betaxolol in BE_IV have been further investigated by molecular modelling, by Cambridge Structural Database (CSD) surveys and by Hirshfeld surface analysis. A comparison with the solid-state structure of BE_I have been carried out. In the two polymorphs the 2-hydroxy-3-(isopropylamino)-propoxy chain, which is common to other β-blocker drugs, adopts a different conformation. In addition, the rotational isomer found in BE_IV is different with respect to the four already observed in the solid-state structure of analogous compounds. In both the polymorphs, the most significant interaction is due to the H-bonds involving the OH group as donor and the NH as acceptor, while the interaction where OH works as acceptor (NH acts as donor) is definitely less important. The resulting H-bond patterns are however different: Alternate R2,2(10) a > a (OH donors) and R2,2(10) b > b (OH acceptors) in BE_I vs. alternate R4,4 (8) a > b > a > b (OH donors) and R2,2 (10) b > b (OH acceptor) in BE_IV. Full article
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Open AccessArticle
Crystal Structure and Mechanical Properties of ThBC2
Crystals 2019, 9(8), 389; https://doi.org/10.3390/cryst9080389 - 29 Jul 2019
Abstract
Thorium borocarbide compounds have fascinating physical properties and diverse structures, and hence have stimulated great interest. In this work, we determine the ground state structure of ThBC2 by the unbiased structure prediction method based on first-principles calculations. The dynamical and elastic stabilities [...] Read more.
Thorium borocarbide compounds have fascinating physical properties and diverse structures, and hence have stimulated great interest. In this work, we determine the ground state structure of ThBC2 by the unbiased structure prediction method based on first-principles calculations. The dynamical and elastic stabilities of our proposed ThBC2 are verified by the calculations of phonon spectrum and elastic constants. To study the mechanical properties fundamentally, we estimated the elastic anisotropy of ThBC2. The results show that the Young’s and shear moduli possess high degree of anisotropy. The ideal strength calculations reveal that ThBC2 readily collapses upon applied stress due to small ideal strengths. The cleavage fracture probably occurs along the [111] direction while slip may easily appear along the [ 1 ¯ 10 ] direction on the (111) plane for ThBC2. In addition, we provide an atomic explanation for the different characteristics of the strain–stress curves under different strains. Full article
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Investigating differences and similarities between betaxolol polymorphs
Authors: Patrizia Rossi, Paola Paoli*, Stella Milazzo, Laura Chelazzi, Andrea Ienco, Luca Conti

Title: Computational protocol for simulating the anisotropic lattice expansion in organic crystals
Authors: Paola Paoli, Andrea Ienco*, Patrizia Rossi
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