CrystEngComm Blog

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

In their CrystEngComm Hot Article, Hirohito Tsue and colleagues from Kyoto University, demonstrate crystallographic evidence of trapped volatile gases in an azacalixarene structure. The paper looks at the solid–gas sorption behaviors of azacalixarenes at low temperatures among five gases, N₂, O₂, Ar, CO₂, and CH₄.

 Why not read Tsue’s study for free until 16th December……..

Crystallographic analysis of CO2 sorption state in seemingly nonporous molecular crystal of azacalix[4]arene tetramethyl ether exhibiting highly selective CO2 uptake
Hirohito Tsue, Hiroki Takahashi, Koichi Ishibashi, Rikako Inoue, Shun Shimizu, Daisuke Takahashi and Rui Tamura
CrystEngComm, 2012, DOI: 10.1039/C1CE06126G

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

Feng et al. report an interesting route for the preparation of organic-inorganic hybrid materials based on decavanadates in this CrystEngComm HOT Article.  The introduction of complex 1 (H₄V₁₀O₂₈.(HMTA-CH₂OH)₂.6H₂O) into mesoporous carbon foams was shown to improve the electrical behaviour of the foams – findings which could be applied to the preparation of catalyst supports and supercapacitors.

Read more in the article below – free to access until the 2nd December.

Three novel organic-inorganic hybrid materials based on decaoxovanadates obtained from a new liquid phase reaction
Yao-Kang Lv, Zhan-Guo Jiang, Li-Hua Gan, Ming-Xian Liu and Yun-Long Feng
CrystEngComm, 2012
DOI: 10.1039/C1CE05605K

This HOT CrystEngComm paper by Jhy-Der Chen and colleagues reports the synthesis, structures and thermal properties of three novel interpenetrating coordination networks from mixed ligands. The team found that two of the synthesised products displayed 3D interpenetrating 8- and 9-fold distorted diamondoid networks, the latter being the maximum number of interpenetrations presently known for mixed ligand coordination networks! The team also found some interesting results when increasing the number of the backbone carbon atoms of the neutral spacer ligand……….

Read the full paper for free until 13th of December here

Discover other exciting developments by checking out the CrystEngComm most read articles

Highly interpenetrated diamondoid nets of Zn(II) and Cd(II) coordination networks from mixed ligands
Jian-Jr Cheng, Ya-Ting Chang, Chia-Jun Wu, Yi-Fen Hsu, Chia-Her Lin, Davide M. Proserpio
and Jhy-Der Chen

CrystEngComm, 2012, Advance Article DOI: 10.1039/C1CE06019H

In their recent CrystEngComm paper, Zhimao Yang and co-workers from Xi’an Jiaotong University in China, tell us about the cubic CuS cages they have synthesised. These cubic cages (see image below) form high-activity nanotwinned building blocks. The group also study the significance of these copper sulfide nanotwinned structures for enhancing the catalytic degradation of methylene blue (MB). Read more in the article below – free to access until the 2nd December.

Copper sulfide cages wholly exposed with nanotwinned building blocks
Shaodong Sun, Xiaoping Song, Chuncai Kong, Dongchu Deng and Zhimao Yang
CrystEngComm, 2012, DOI: 10.1039/C1CE06135F

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

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