CrystEngComm Blog

Computational simulations have played an important role in the understanding of crystal structures and the atomic level forces which give them different properties. In this excellent Highlight paper, Professor Angelo Gavezzotti draws on his experience as a theoretical chemist as well as some recent experimental results to illustrate the different techniques one may use to model crystalline substances.

Covering topics such as phase transitions, crystal geometry and intermolecular interactions, it is a must read for anyone interested in computational chemistry.

Read the paper here:

The “sceptical chymist”: intermolecular doubts and paradoxes
Angelo Gavezzotti
CrystEngComm, 2013, Advance Article
DOI: 10.1039/C3CE00051F, Highlight

Applications of halogen bonding

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In this HOT Highlight, Franck Meyer and Philippe Dubois discuss the emergence of halogen bonding over the last decade for crystal engineering of supramolecular complexes. Whilst hydrogen bonding has received a great deal of interest in this respect, very little work has focused on halogen bonding until now. The first applications to highly functional materials are presented. Other recent applications have also included solution phase recognition (catalysis, anion sensing and resolution) and macromolecular organizations (porous, polymeric and hybrid systems). Thus, the potential cooperation between weak
non-covalent bonds opens the door for new applications in materials science and synthetic chemistry.

Read more for FREE at:

Halogen bonding at work: recent applications in synthetic chemistry and materials science
Franck Meyer and Philippe Dubois
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE26150B

Also of interest:

Controlled room temperature ROP of L-lactide by ICl₃: a simple halogen-bonding catalyst
Olivier Coulembier, Franck Meyer and Philippe Dubois
Polym. Chem., 2010,1, 434-437
DOI: 10.1039/C0PY00013B, Communication

Mesogenic, trimeric, halogen-bonded complexes from alkoxystilbazoles and 1,4-diiodotetrafluorobenzene Duncan W. Bruce, Pierangelo Metrangolo, Franck Meyer, Carsten Präsang, Giuseppe Resnati, Giancarlo Terraneo and Adrian C. Whitwood
New J. Chem., 2008, 32, 477-482
DOI: 10.1039/B709107A, Paper

Solid state synthesis under supramolecular control of a 2D heterotetratopic self-complementary tecton tailored to halogen bonding
Giovanni Marras, Pierangelo Metrangolo, Franck Meyer, Tullio Pilati, Giuseppe Resnati and Ashwani Vij
New J. Chem., 2006, 30, 1397-1402
DOI: 10.1039/B605958A, Paper

Crystal engineering of brominated tectons: N-methyl-3,5-dibromo-pyridinium iodide gives particularly short C–BrI halogen bonding
Thomas A. Logothetis, Franck Meyer, Pierangelo Metrangolo, Tullio Pilati and Giuseppe Resnati
New J. Chem., 2004, 28, 760-763
DOI: 10.1039/B401421A, Paper

Teng Ben and Shilun Qiu discuss porous aromatic framework network formation and the relationship between secondary building units and function in this hot Highlight article.  The ability to control the pore size in porous aromatic frameworks lends itself to numerous applications, including in molecular separation, catalysis, photoelectric materials, clean energy and carbon dioxide capture and storage.

You can download the full article below, which is free to access for 4 weeks.

Porous aromatic frameworks: Synthesis, structure and functions
Teng Ben and Shilun Qiu
CrystEngComm, 2012
DOI: 10.1039/C2CE25409C, Highlight

Hydrogel-based double-diffusion systems for studying biomineralization

This Highlight presents an overview of hydrogel-based double-diffusion systems to study biomineralization.  The authors describe two types of diffusion systems: static and dynamic.  They evaluated four such systems to design  an optimized system taking into account the type of hydrogel, the boundary conditions and design strategy.

Gels represent a good model to study and understand biomineralization because the mineral deposition that occurs in many mineralization processes  in vivo takes place in gelling environments; however,  they are not often used due to their complexity and poor knowledge of ionic diffusion.

Read more about biomineralisation for FREE at:

Rediscovering hydrogel-based double-diffusion systems for studying biomineralization
Jason R. Dorvee , Adele L. Boskey and Lara A. Estroff
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE25289A

Other articles by Lara A. Estroff and co-workers which may also be of interest are:

Gel incorporation inside of organic single crystals grown in agarose hydrogels
Hanying Li, Yuzo Fujiki, Kazuki Sada and Lara A. Estroff
CrystEngComm, 2011, 13, 1060-1062
DOI: 10.1039/C0CE00118J, Communication

Porous calcite single crystals grown from a hydrogel medium
Hanying Li and Lara A. Estroff
CrystEngComm, 2007, 9, 1153-1155
DOI: 10.1039/B709068D, Communication
From themed issue: CrystEngComm focuses on biomineralisation

Ferroelectric materials have potential applications in a range of technologies including sensors, actuators, capacitors and transducers. Lead zirconate titanate (PZT) polycrystalline materials have been widely used since their discovery in the 1950’s, since then a large number of lead based ferroelectric materials have been developed. 

a) PMNT single crystal b) PMN-PZ-PT single crystal c) PMN-PFN-PT single crystal d) PLZST crystals

This Hot Highlight details the recent advances that have been made in lead-based ferroelectric and antiferroelectric single crystals – covering crystal growth, composition and property characterization. You can download the full article below, which is free to access for 4 weeks.

Progress in lead-based ferroelectric and antiferroelectric single crystals: composition modification, crystal growth and properties
Nengneng Luo, Yuanyuan Li, Zhiguo Xia and Qiang Li
DOI: 10.1039/C2CE06430H

Also of interest…

Top-seeded solution growth and characterization of PMN–0.31PT piezoelectric single crystals
Qinghua Lu, Xifa Long and Yuehua Hu
DOI: 10.1039/C002491K

Three types of possible pillaring present in porphyrin paddlewheel frameworks using a 4,4'-bipyridine ligand

Metal-organic frameworks (MOFs) are a hot topic of research in crystal engineering given the range of potential applications, including catalysis, gas storage and sensing. The construction of the crystalline materials is very important to determine the properties of the material and this is controlled by careful selection of linkers (organic molecules) and joints (metal ions or clusters). 

Porphyrins provide a versatile choice of linker as they can accommodate a range of transition metals and main group elements, this allows metals to be introduced into the frameworks without the need for them to also act as joints, making the metal ions more accessible and increasing interaction with guest molecules. 

Schematic illustration of a metal–organic framework, assembled from metal nodes and metalloligands

Porphyrin based MOFs have been reported by Robson, Goldberg, Suslick, Li, Choe, Hupp, Ma and others, this Hot Highlight by Brandon Burnett, Paul Barron and Wonyoung Choe reviews the recent advances in porphyrinic MOFs, focussing on materials design, synthetic strategies and emerging applications. 

You can download the article below, which is free to access for 4 weeks 

Recent advances in porphyrinic metal–organic frameworks: materials design, synthetic strategies, and emerging applications
Brandon J. Burnett, Paul M. Barron and Wonyoung Choe
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06692K 

Also of interest 

Highly tunable metal–organic frameworks with open metal centers
Eun-Young Choi, Curtis A. Wray, Chunhua Hu and Wonyoung Choe
CrystEngComm, 2009, 11, 553-555
DOI: 10.1039/B819707P 

A mixed-linker porphyrin framework with CdI2-type topology
Eun-Young Choi, Paul M. Barron, Richard W. Novotney, Chunhua Hu, Young-UK Kwon and Wonyoung Choe
CrystEngComm, 2008, 10, 824-826
DOI: 10.1039/B720035H 

Four new 2D porous polymeric frames from the self-assembly of silver triflate and silver tosylate with free-base and Zn-metallated 5,10,15,20-tetra(4-pyridyl)Porphyrin
Lucia Carlucci, Gianfranco Ciani, Davide M. Proserpio and Francesca Porta
CrystEngComm, 2005, 7, 78-86
DOI: 10.1039/B417709F 

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