Author Archive

Yellow light for nanowires

SEM images of the as-synthesized ZnS nanowire bundles:

SEM images of the as-synthesized ZnS nanowire bundles

Researchers from China have recently described the controlled synthesis of ZnS nanowire bundles and nanorod arrays though directly etching zinc wafer at mild temperature. Unique yellow photoluminescence emissions of the as-obtained ZnS nanostructures were observed. The as-synthesized ZnS nanorod arrays possess good superhydrophobicity making the nanostructures  excellent candidates for optics and biomimetics.

Read more about these interesting nanostructures at:

Self assembly of shape-controlled ZnS nanostructures with novel yellow light photoluminescence and excellent hydrophobic properties
Weina Jia, Boxiang Jia, Xiang Wu and Fengyu Qu
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE25144B

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3D Thiometalates

Arrangement of the heterorings

Arrangement of the heterorings

Thiometalates have been increasingly under the spotlight in recent years due to their attractive properties such as tuneable band gaps, photoconductivity and magnetic properties. In this HOT article, Bensch et al. describe a new synthetic strategy which employs a Ni2+ complex as a structure-directing molecule to form a novel 3D thioantimonate(III) with a new network topology. The synthetic route should be applicable for the generation of other thiometalates with new networks and topologies.

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Using a Ni2+ complex as a structure-directing molecule: solvothermal synthesis and properties of [Ni(en)(tren)]4Sb14S25 featuring an unprecedented three-dimensional network architecture
Beatrix Seidlhofer, Christian Näther and Wolfgang Bensch
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE25141H

Also of interest:

Antimonato polyoxovanadates with structure directing transition metal complexes: pseudopolymorphic {Ni(dien)2}3[V15Sb6O42(H2O)]·nH2O compounds and {Ni(dien)2}4[V16Sb4O42(H2O)]
Elena Antonova, Christian Näther and Wolfgang Bensch
Dalton Trans., 2012, 41, 1338-1344
DOI: 10.1039/C1DT11635E, Paper

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Mechanochemistry engineers new pharmaceutical solid forms

This CrystEngComm Highlight  provides a brief overview of advances in the synthesis of new pharmaceutical forms, based on molecular assembly through non-covalent interactions or coordination bonds which have been provided through mechanochemical methods of neat and liquid-assisted grinding.  In particular, it has been shown that liquid-assisted grinding provides an environment free of solubility-based limitations inherent to solution-based cocrystallisation, thereby leading to highly efficient screening for polymorphs, cocrystals and salts.  The applicability of liquid-assisted grinding and subsequently derived ion-and liquid-assisted grinding has been recently extended to the area of metal-based pharmaceuticals and metallodrugs. The work suggests mechanochemical screening may have a pivotal role in the future development of pharmaceutical solid forms and, potentially, in the covalent synthesis of drug candidates.

Read more for FREE about the crystal engineering possibilities at:
The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials
Amit Delori ,  Tomislav Friščić and William Jones
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06582G

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HOT Article: The enantiopurity enforcer!

In this HOT Article, the achiral mesoxalato ligand (H2mesox2-) is identified as a new enantiopurity enforcer in extended structures by yielding the homochiral metal-organic frameworks (MOFs) 2D-[Ln2(µ-H2mesox)3(H2O)6]. The chirality of the compounds can be observed in the features of the crystal structure and also in the dominating intensity of the hypersensitive transition within trivalent europium, which reacts strongly to the absence of a local inversion centre and proves the chiral environment of the rare-earth ions within the complexes.

Read more for FREE about MOFs at:

Homochiral lanthanoid(III) mesoxalate metal–organic frameworks: synthesis, crystal growth, chirality, magnetic and luminescent properties
Beatriz Gil-Hernández, Jana K. Maclaren, Henning A. Höppe, Jorge Pasán, Joaquín Sanchiz and Christoph Janiak
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06496K

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HOT Article: Superior tableting from ionised amide groups

This HOT article reports the first salt form of acetaminophen, which is shown to have superior tableting properties relative to the stable polymorph of the unionised drug.  Amide groups are generally considered non-ionisable for the purposes of drug development and there are only a handful of  crystal structures with ionised amide groups known.  This success of forming an amide–hydrochloride salt using a simple experimental protocol may well encourage other research groups, both industrial and academic, to attempt salt formation with amides.

Read more about this important contribution to solid-state chemistry for FREE until 10th January 2012 at:
Ionized form of acetaminophen with improved compaction properties
Sathyanarayana Reddy Perumalla, Limin Shi and Changquan Calvin Sun
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C1CE06278F

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HOT Article: Arene interactions for conformational control

In this HOT article, conformational analysis of nine designed flexible 1,2-diarylethanes with different substituents show syn conformation due to π–π interactions by 1H NMR in solution, this carries over to the solid state for three compounds while two show anti conformation in the solid state by X-ray crystallography.  These models may provide an important experimental basis for further development of computational/theoretical models for a better understanding of arene interactions in flexible compounds both at the molecular and supramolecular level.

Read more for FREE about conformational control until the 3rd January 2012:

Role of arene interactions and substituent effects in conformational (syn/anti) control of 1,2-diarylethanes
Kamlakar Avasthi, Amar Kumar, Sangeeta Aswal, Ruchir Kant, Resmi Raghunandan, Prakas R. Maulik, Ranjana S. Khanna and Krishnan Ravikumar
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C1CE06001E

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Directional anion–arene and lone pair–arene interactions

In this HOT article, a new statistical approach for the analysis of potential weak supramolecular interactions found in solid-state structures deposited in the Cambridge Structural Database (CSD) is described. This detailed investigation clearly shows that anion–arene and lone pair–arene interactions do exist and are directional.

Read more for FREE until 13th December at:

Anion–arene and lone pair–arene interactions are directional
Tiddo J. Mooibroek and Patrick Gamez
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C1CE05946G

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HOT Article: Nano-bamboo shoots

In this CrystEngComm HOT Article, two kinds of micro/nano-sized single-crystalline cuprous oxide (Cu2O) crystals with novel porous cubic or hierarchical rod-like morphologies were successfully synthesized via a facile ethanol-assisted double-solvothermal method. It was found that the addition of ethanol in precursor solution is critical for the formation of hierarchical rod-like structures (nano-bamboo shoots). Their growth process and shape evolution together with their optical properties and field emission have also been reported.

Read more about nano-bamboo shoots for FREE until the 22nd November at:

Controllable synthesis of novel Cu2O micro/nano-crystals and their photoluminescence, photocatalytic and field emission properties
Hui Shi, Ke Yu, Fang Sun and Ziqiang Zhu
CrystEngComm, 2011, Advance Article

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HOT Article: New model for disorder in vaterite

Vaterite is one of the three crystalline polymorphs of calcium carbonate, and plays a significant role in biomineralisation, either as an intermediate formed from amorphous calcium carbonate prior to transformation to aragonite or calcite, or can be utilized by organisms in its own right.

Recently there have been several key advances in our understanding the formation of calcium carbonate, and owing to its great importance not only in biomineralization the lack of a proper understanding of the solid-state structure of vaterite is certainly a considerable deficit. Despite its significance, there has been considerable debate regarding the nature of the structure of this material. While vaterite is known to exhibit disorder, several ordered structures are used as models to understand its crystal chemistry. In this HOT Article, Demichelis et al. have used ab initio calculations to show that the two most widely used structural models are actually transition states, rather than being stable, and that the third proposed literature model is too high in energy to be viable. Several new distorted structures for vaterite are proposed that are very close in energy and able to interchange, thereby creating a mechanism to explain the observed disorder. The final nature of the disorder may ultimately depend on the kinetics of the transformation from a precursor phase, as postulated for the ikaite to vaterite conversion.

Read more for FREE until the 22nd November at:

A new structural model for disorder in vaterite from first-principles calculations
Raffaella Demichelis, Paolo Raiteri, Julian D. Gale and Roberto Dovesi
CrystEngComm, 2011, Advance Article

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HOT Article: Role of anions in coordination polymer structure

In this HOT Article, two new phenyl-bridged pseudopeptidic ligands have been prepared and structurally characterised. The nature of the ligands’ substituents play an important role in the nature of the solid state structure yielding either hydrogen bonded linked sheets of molecules or infinite hydrogen bonded networks. To investigate this further, these ligands were reacted with a range of zinc(II) salts with the aim of synthesising coordination polymers and networks; the role of anions in determining the final structure was explored.

Read more for FREE about the role of anions in coordination polymer structure until the 9th December 2011 at:

Zinc(II) coordination polymers with pseudopeptidic ligands
Vicente Martí-Centelles, D. Krishna Kumar, Andrew J. P. White, Santiago V. Luis and Ramon Vilar
CrystEngComm, 2011, Advance Article
DOI: 10.1039/C1CE05872J

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