Themed collection A celebration of 25 volumes of CrystEngComm
High pressure: a complementary tool for probing solid-state processes
High pressure offers insight into the mechanisms of a wide range of solid-state phenomena occurring under atmospheric pressure conditions.
Wet chemical synthesis of metal oxide nanoparticles: a review
Metal oxide nanoparticles are an important class of nanomaterials that have found several applications in science and technology.
Alleviating the energy & safety contradiction to construct new low sensitivity and highly energetic materials through crystal engineering
Alleviating the energy & safety contradiction of energetic materials through crystal engineering.
Time for pairing: cocrystals as advanced energetic materials
Cocrystallization technology offers a promising platform for energetic materials to achieve a desired balance between high detonation performance and low sensitivity. This paper highlights the up-to-date progress of energetic cocrystals.
Metal–organic frameworks based luminescent materials for nitroaromatics sensing
During the various applications of MOFs, the photoluminescence properties of MOFs have received growing attention, especially for nitroaromatics (NACs) sensing. In this highlight, we summarize the progress in recent research in NACs sensing based on MOFs and sensing applications for nano-MOF type materials and MOF film.
Fundamental growth principles of colloidal metal nanoparticles – a new perspective
In the past few decades, much effort was put into the development of synthetic strategies to produce nanoparticles of different sizes and morphologies and a large number of scientific contributions are dedicated to the characterization and application of metal nanoparticles.
Intracrystalline inclusions within single crystalline hosts: from biomineralization to bio-inspired crystal growth
A review of the inclusion of organic matter within single crystalline hosts: from biogenic minerals to bio-inspired nanohybrid single crystal composites.
A comprehensive review on synthesis methods for transition-metal oxide nanostructures
Recent developments of transition-metal oxide nanostructures with designed shape and dimensionality, including various synthesis methods and applications, are presented.
A perspective on underlying crystal growth mechanisms in biomineralization: solution mediated growth versus nanosphere particle accretion
A working hypothesis for the understanding of amorphous-to-crystalline transformations in biogenic skeletal materials formed through transient amorphous precursor phases.
Simulation and modelling of MOFs for hydrogen storage
We review the current state of the art in molecular simulations and modelling of MOFs for hydrogen storage.
Metal–organic frameworks as hosts for nanoparticles
The fabrication of metal nanoparticles in porous host matrices, especially metal–organic frameworks, has become of great interest in the last years and will be comprehensively discussed in this article.
Adjusting tetrathiafulvalene (TTF) functionality through molecular design for organic field-effect transistors
TTF and its derivatives were applied in organic field-effect transistors (OFETs).
Polymorphism in cocrystals: a review and assessment of its significance
Cocrystals have gained much interest in recent years owing to their potential to improve the physicochemical properties of the parent compounds. We present a survey of polymorphic cocrystals focussing on different types of polymorphs and emphasize the impact of polymorphism on the performance of cocrystals with representative examples.
The “sceptical chymist”: intermolecular doubts and paradoxes
Cheap energy calculations and readily prepared dynamic pictures outline a Boylean–Copernican view of crystal structure and intermolecular interactions.
The role of mechanochemistry and supramolecular design in the development of pharmaceutical materials
Role of mechanochemistry in the synthesis of new pharmaceutical materials.
Role of organic fluorine in crystal engineering
The current highlight summarizes the importance of interactions involving organic fluorine and their role in crystal engineering, polymorphism and ab initio studies.
Towards two-dimensional nanoporous networks: crystal engineering at the solid–liquid interface
Strategies for fabrication and stabilization of porous molecular networks: via template-assisted self-assembly or concentration in control.
Layered organic–inorganic hybrid perovskites: structure, optical properties, film preparation,
patterning and templating engineering
Recent advances in organic–inorganic perovskites are reviewed with particular emphasis on developments in novel <110>-oriented structures, film preparation, patterning methods, templating engineering and optoelectronic properties of hybrid perovskites.
Mechanical properties of molecular crystals—applications to crystal engineering
The recent progress on establishing the structure–mechanical property correlation in molecular crystals studied by qualitative mechanical (shearing, bending and brittle) tests, nanoindentation, powder compaction and high-pressure study methods is discussed in the context of crystal engineering. Using an interdisciplinary approach, the anisotropic mechanical behaviour in molecular crystals may be studied in a systematic way for a deeper understanding of the fundamentals.
Recent advances in crystal engineering
Recent advances and new trends in crystal engineering are highlighted with particular emphasis on developments in intermolecular interactions, notably hydrogen and halogen bonds; metal–organic frameworks; polymorphism and solvates.
Hirshfeld surface analysis
Hirshfeld surface analysis ventures beyond the current paradigm to view molecules as “organic wholes”, thereby fundamentally altering the discussion of intermolecular interactions through an unbiased identification of all close contacts, coupled with novel visualization tools.
Probing polymorphs of organic semiconductors by lattice phonon
Crystal polymorphism is efficiently probed by lattice phonon micro-Raman spectroscopy. Raman mapping is a powerful method to control phase homogeneity and phase mixing in organic semiconductors with applications in molecular electronics.
CH/π hydrogen bonds in crystals
The nature and characteristics of the CH/π interaction are discussed by comparison with other weak molecular forces such as the CH/O and OH/π interaction. The consequences of CH/π hydrogen bonds in supramolecular chemistry are reviewed on grounds of recent crystallographic findings and database analyses.
Crystal engineering – nucleation, the key step
Stepwise and hysteretic sorption of CO2 in polycatenated metal–organic frameworks
Two isostructural 3D dynamic MOFs with different metal sites have been constructed, which exhibit temperature-dependent stepwise and hysteretic sorption behaviors toward CO2 around room temperature.
Acid–base crystalline complexes and the pKa rule
The pKa rule is validated and quantitated on a dataset of 6465 acid–base (AB) crystalline complexes using pKa prediction models.
Tuning the crystal morphology and size of zeolitic imidazolate framework-8 in aqueous solution by surfactants
The crystal size and morphology of ZIF-8 crystals can be fine-tuned using surfactant CTAB as a capping agent in aqueous systems.
Atomic scale modulation strategies and crystal phase transition of flower-like CoAl layered double hydroxides for supercapacitors
CoAl LDH and its derivatives with a flower-like morphology were successfully synthesized via some phase transition routes.
Efficient photocatalytic degradation of methyl violet using two new 3D MOFs directed by different carboxylate spacers
Both the MOFs proved to be good candidates for the photocatalytic degradation of methyl violet. The mechanism of these photocatalytic degradations is discussed.
Experimental and simulation-based understanding of morphology controlled barium titanate nanoparticles under co-adsorption of surfactants
Selective adsorption of surfactants was theoretically predicted on crystal faces to prepare well-dispersed nanoparticles for the self-assembly of a high-quality stable dielectric constant film.
Static and lattice vibrational energy differences between polymorphs
Lattice energy, entropy and free energy differences for over 500 pairs of known polymorphs are computed and discussed.
Bulk crystal growth of hybrid perovskite material CH3NH3PbI3
Bulk crystal of tetragonal CH3NH3PbI3 with dimensions of centimeters grown by a temperature-lowering method in HI solution is reported for the first time.
Active site engineering in UiO-66 type metal–organic frameworks by intentional creation of defects: a theoretical rationalization
The catalytic activity of the Zr-benzenedicarboxylate (Zr-BDC) UiO-66 increases by using synthesis modulators as trifluoroacetate (TFA) or hydrochloric acid (HCl), which can be removed post-synthetically.
Formation of amorphous calcium carbonate and its transformation into mesostructured calcite
Poorly hydrated/anhydrous ACC with a protocalcite structure forms after spinodal decomposition and hydrated ACC precipitation and transforms into calcite in air/room temperature via interface-coupled dissolution/precipitation.
graphene–ZnO nanorod nanocomposites with improved photoactivity and anti-photocorrosion
A facile synthesis of graphene–ZnO nanorod nanocomposites for liquid-phase photocatalytic degradation of dye under ultraviolet light irradiation has been performed, which suggests the promising potential of fabrication of 1D ZnO nanorod semiconductor–2D graphene nanocomposites for various photocatalytic applications.
Formation of high crystalline ZIF-8 in an aqueous solution
We report here the synthesis of a zeolitic imidazolate framework-8 (ZIF-8) in an aqueous solution.
Crystallization design of MnO2 towards better supercapacitance
Nanostructured MnO2 supercapacitors with various morphologies can be crystallized via the redox reaction of KMnO4 and NaNO2.
Crystal engineering of energetic materials: Co-crystals of CL-20
Co-crystallisation of CL-20 with a selection of co-former molecules provides important information about the dominant intermolecular interactions and the relative favourability of different molecular conformations of CL-20.
3D-hierarchical SnS2 micro/nano-structures: controlled synthesis, formation mechanism and lithium ion storage performances
Three kinds of 3D-hierarchical SnS2 micro/nano-structures were synthesized by controlling the use of L-cys and their Li storage properties were studied.
Visualisation and characterisation of voids in crystalline materials
Isosurfaces of the procrystal electron density can be used to locate, visualise and quantify void space in molecular crystals. The method is capable of locating and characterising all “empty” space in molecular crystals. Results for crystalline systems including porous dipeptides, metal–organic and covalent organic frameworks illustrate the potential of this new approach.
The role of
solvent in mechanochemical and sonochemical cocrystal formation: a solubility-based approach for predicting cocrystallisation outcome
Liquid-assisted grinding (LAG) and sonochemical (SonicSlurry) techniques in cocrystallisation were compared by introducing a parameter (η) that allows interpreting and predicting cocrystal formation in a range of solvents and concentrations by considering reactant saturation levels.
Screening strategies based on solubility and solution composition generate pharmaceutically acceptable cocrystals of
Four different screening techniques were used to identify cocrystals of carbamazepine containing pharmaceutically acceptable carboxylic acids. Strategies for generating supersaturation of the cocrystal and avoiding crystallizing the individual reactants are discussed.
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals
The B3LYP method augmented with a damped empirical dispersion term (B3LYP-D*) is shown to yield structures and cohesive energies, for a representative set of molecular crystals, in excellent agreement with experimental data
Electrostatic potentials mapped on Hirshfeld surfaces provide direct insight into intermolecular interactions in crystals
Molecular electrostatic potentials mapped onto Hirshfeld surfaces and displayed within a crystal packing diagram can be used to rationalize close molecular contacts in crystals.
Comparing entire crystal structures: structural genetic fingerprinting
A new method of “structural genetic fingerprinting” that allows a quantified comparison of whole molecular crystal structures is described.
Tape and layer structures in cocrystals of some di- and tricarboxylic acids with 4,4′-bipyridines and isonicotinamide. From binary to ternary cocrystals
Binary and ternary cocrystals of carboxylic acids with bipyridine bases have linear and zigzag tapes and flat and corrugated sheet structures mediated by neutral and ionic acid⋯pyridine synthons. A modified ΔpKa rule to predict the nature of H bond in COOH–pyridine cocrystals is proposed.
Extended motifs from
water and chemical functional groups in organic molecular crystals
The likelihood is considered of organic molecules to crystallise as hydrates depending of the polarity of the functional groups in their molecules, and the way of embedding water clusters in a larger H-bond network forming an extended pattern is discussed.
Fingerprinting intermolecular interactions in molecular crystals
About this collection
We are delighted to share with you our latest themed collection: A celebration of 25 volumes of CrystEngComm.
The publication of the 25th volume of CrystEngComm in 2023 is another milestone for the journal. From the launch of CrystEngComm in 1999 as one of the first peer reviewed online-only chemistry journals, it has moved with increasing submissions, from being a journal with no issues, to monthly, then bimonthly and finally weekly publication, publishing almost 15000 articles in 25 years, featuring authors from 105 countries across six continents. CrystEngComm truly is an international journal with an international readership, authorship and Editorial Board.
To mark this exciting milestone for the journal we have put together this collection of articles, representing some of the most highly cited work across all the areas of research published in CrystEngComm over the years.
The Editorial team hope you enjoy reading these articles and thank you for helping shape CrystEngComm into the successful resource for the community that it continues to be today!