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Crystals
Special Issues
Crystal Engineering: From Molecules to Crystals to Functional Materials
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Crystal Engineering: From Molecules to Crystals to Functional Materials

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

Deadline for manuscript submissions: closed (30 June 2022) | Viewed by 4880

Special Issue Editors

Dr. Paolo P. Mazzeo

E-Mail Website
Guest Editor
Department of Chemical, Life and Environmental Sustainability Sciences, University of Parma, 43124 Parma, Italy
Interests: crystal engineering; mechanochemistry; in-situ investigation; XRPD; cocrystals; MOF; crystal structure; crystallography; structure determination
Dr. Luzia S. Germann

E-Mail Website
Guest Editor
Department of Chemistry, McGill University, Montréal, QC, Canada
Interests: solid-state chemistry; XRPD; monitoring reactions in situ; mechanochemistry; cocrystals; crystal engineering; crystallography
Dr. Adam A. L. Michalchuk

E-Mail Website
Guest Editor
Bundesanstalt für Materialforschung und -prüfung (BAM), Berlin, Germany
Interests: mechanochemistry; XRPD; in-situ investigation; high pressure; crystal engineering; computational chemistry; theoretical chemistry

Special Issue Information

Dear Colleagues,

Why do molecules crystalize in a specific structure? How does the crystal structure ultimately determine the properties of a material? Can the properties of a desired material be drawn a priori?

These questions have fed the curiosity of solid-state scientists involved in the field of Crystal Engineering since the dawn of the discipline. Intermolecular interactions and molecular arrangement within the crystal lattice are the weight-bearing columns supporting the realm of nanotechnology and molecular materials nowadays. Although, in recent times, Crystal Engineering has massively progressed, and molecular materials have found many applications in different fields, there is a long road ahead to finally predict the structure-properties correlation.

This Special Issue aims at sharing the latest Crystal Engineering breakthroughs from different viewpoints—from crystal genesis to structure prediction, from molecular architecture to functional materials, from theoretical to practical applications—with an eye on future perspectives in the field.

Dr. Paolo P. Mazzeo
Dr. Luzia S. Germann
Dr. Adam A. L. Michalchuk
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

  • Crystal structure
  • Crystal engineering
  • Molecular materials
  • Functional materials
  • Structure-property correlation
  • Crystallography
  • Structure determination
  • Material characterization

Published Papers (2 papers)

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Research

9 pages, 2295 KiB  
Article
Elastic Flexibility in an Optically Active Naphthalidenimine-Based Single Crystal
by Torvid Feiler, Adam A. L. Michalchuk, Vincent Schröder, Emil List-Kratochvil, Franziska Emmerling and Biswajit Bhattacharya
Crystals 2021, 11(11), 1397; https://doi.org/10.3390/cryst11111397 - 16 Nov 2021
Cited by 5 | Viewed by 2022
Abstract
Organic single crystals that combine mechanical flexibility and optical properties are important for developing flexible optical devices, but examples of such crystals remain scarce. Both mechanical flexibility and optical activity depend on the underlying crystal packing and the nature of the intermolecular interactions [...] Read more.
Organic single crystals that combine mechanical flexibility and optical properties are important for developing flexible optical devices, but examples of such crystals remain scarce. Both mechanical flexibility and optical activity depend on the underlying crystal packing and the nature of the intermolecular interactions present in the solid state. Hence, both properties can be expected to be tunable by small chemical modifications to the organic molecule. By incorporating a chlorine atom, a reportedly mechanically flexible crystal of (E)-1-(4-bromo-phenyl)iminomethyl-2-hydroxyl-naphthalene (BPIN) produces (E)-1-(4-bromo-2-chloro-phenyl)iminomethyl-2-hydroxyl-naphthalene (BCPIN). BCPIN crystals show elastic bending similar to BPIN upon mechanical stress, but exhibit a remarkable difference in their optical properties as a result of the chemical modification to the backbone of the organic molecule. This work thus demonstrates that the optical properties and mechanical flexibility of molecular materials can, in principle, be tuned independently. Full article
(This article belongs to the Special Issue Crystal Engineering: From Molecules to Crystals to Functional Materials)
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14 pages, 4212 KiB  
Article
DFT Calculation, Hirshfeld Analysis and X-Ray Crystal Structure of Some Synthesized N-alkylated(S-alkylated)-[1,2,4]triazolo[1,5-a]quinazolines
by Hatem A. Abuelizz, Saied M. Soliman, Hazem A. Ghabbour, Mohamed Marzouk, Mohamed M. Abdellatif and Rashad Al-Salahi
Crystals 2021, 11(10), 1195; https://doi.org/10.3390/cryst11101195 - 30 Sep 2021
Cited by 2 | Viewed by 1865
Abstract
The present work aimed to synthesize 2-methylthio-triazoloquinazoline derivatives and study their X-ray, NMR, DFT and Hirshfeld characteristics. The cyclocondensation of dimethyl-N-cyanodithiocarbonate with 2-hydrazinobenzoic acid hydrochloride resulted in an intermediate, 2-methylthio-[1,2,4]triazolo[1,5-a]quinazolin-5-one (A), which upon treatment with phosphorus pentasulfide, [...] Read more.
The present work aimed to synthesize 2-methylthio-triazoloquinazoline derivatives and study their X-ray, NMR, DFT and Hirshfeld characteristics. The cyclocondensation of dimethyl-N-cyanodithiocarbonate with 2-hydrazinobenzoic acid hydrochloride resulted in an intermediate, 2-methylthio-[1,2,4]triazolo[1,5-a]quinazolin-5-one (A), which upon treatment with phosphorus pentasulfide, transformed into the 2-methylthio-[1,2,4]triazolo[1,5-a]quinazolin-5-thione (B). Reaction of 2-methylthio-triazoloquinazolines (A&B) with alkyl halides (allyl bromide and ethyl iodide) in basic medium afforded 4-allyl-2-methylthio-[1,2,4]triazolo[1,5-a]quinazolin-5-one (1; N-alkylated) and 5-ethylthio-2-methylthio-[1,2,4]triazolo[1,5-a]quinazoline (2; S-alkylated), respectively. Their molecular and supramolecular structures were presented. Unambiguously, the molecular structures of 1 and 2 were confirmed via NMR and single-crystal X-ray diffraction. The resulting findings confirmed the structures of 1 and 2 and determined their crystalized system (monoclinic system; P21/n space group). Hirshfeld analysis of 1 revealed the importance of the significantly short O···H (6.7%), S···S (1.2%) and C···C (2.8%); however, the short H···H (42.6%), S···H (16.3%) and C···C (4.3%) were showed in 2 by intermolecular interactions in the molecular packing. The 1,2,4-triazoloquinzolines (1&2) were anticipated to be relatively polar compounds with net dipole moments of 2.9284 and 4.2127 Debye, respectively. The molecular electrostatic potential, atomic charge distribution maps and reactivity descriptors for 1 and 2 were also determined. The calculated nuclear magnetic resonance spectra of the targets 1 and 2 were well correlated with the experimental data. Full article
(This article belongs to the Special Issue Crystal Engineering: From Molecules to Crystals to Functional Materials)
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