Themed collection #RSCPoster Twitter Conference
Density functional theory predictions of the mechanical properties of crystalline materials
The DFT-predicted mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation.
Reconsidering terms for mechanisms of polymer growth: the “step-growth” and “chain-growth” dilemma
Terms used for mechanisms of polymer growth are varied and problematic; we detail here our concerns with the terms “step-growth” and “chain-growth.” Ultimately, we seek terms that are simple, accurate, and attractive to the polymer community.
Use of some cost-effective technologies for a routine clinical pathology laboratory
Cost-effective technologies allow >85% economical savings, making clinical pathology more accessible worldwide.
Targeted modifications in ionic liquids – from understanding to design
The large number of possible ionic liquids makes fully empirical design virtually impossible. In this work, we show how targeted modifications can be and have been used to find the relevant structural features that define the properties of ionic liquids.
Harnessing molecular rotations in plastic crystals: a holistic view for crystal engineering of adaptive soft materials
This review highlights the exceptional properties of plastic crystals, their expanding scope in materials sciences and plenty of opportunities for designing new mechanically soft functional crystals.
Optochemical control of Cu(I) homeostasis in mammalian cells
A simple and efficient system for maintaining Cu(I) concentration spatiotemporally.
Synthesis of fluorescent carbon nanoparticles by dispersion polymerization of acetylene
Polymerization of acetylene using a Glaser-Hay dispersion polymerization was achieved, yielding spherical CNPs. UV irradiation of these CNPs makes them fluorescent in the blue region.
Perovskite chemical gardens: highly fluorescent microtubes from self-assembly and ion exchange
We report the shape-preserving conversion of self-assembled CaCO3 microtubes to PbCO3 and MAPbBr3 perovskite.
Crystalline phosphino(silyl)carbenes that readily form transition metal complexes
We describe the synthesis of phosphino(silyl)carbenes bearing N-heterocyclic imine groups and show that these isolable, crystalline carbenes readily form stable copper(I) and gold(I) complexes.
Regioselective access to di- and trisubstituted pyridines via a metal-oxidant-solvent-free domino reaction involving 3-chloropropiophenones
A metal-oxidant-solvent-free domino reaction of 3-chloropropiophenones, enolizable ketones and NH4OAc under an open atmosphere has been developed. This process generates a series of di- and trisubstituted pyridines regioselectively.
A unique water soluble probe for measuring the cardiac marker homocysteine and its clinical validation
In this work, we describe a series of water soluble copper(II) compounds capable of selectively measuring the cardiac marker homocysteine in patients’ blood plasma via fluorescence technique.
Rapid and sensitive naked eye detection of faecal pigments using their enhanced solid-state green fluorescence on a zinc acetate substrate
A cost-effective, nonhazardous, rapid and naked-eye detection approach for sensitive detection of faecal pigments using their enhanced solid-state green fluorescence on a zinc acetate substrate.
Configurational ligand isomerism in conjoined-cages
Isomeric coordination complexes of different configurations (hour-glass and double-decker) but prepared from regioisomeric tridentate ligands are described.
Calixarenes with halogen bond donor groups as selective and efficient anion transporters
A calixarene with three preorganised halogen bond donating groups gives >100-fold selectivity for Cl− uniport over HCl symport, in contrast to analogous compounds with strong hydrogen bond donating groups.
From PEF to rPEF: disclosing the potential of deep eutectic solvents in continuous de-/re-polymerization recycling of biobased polyesters
For the first time, the design of a urea : zinc acetate DES for a continuous, eco-friendly and closed-loop approach for recycling poly(ethylene 2,5-furandicarboxylate) (PEF) is communicated to avoid its future accumulation in the environment.
Theoretical framework and experimental methodology to elucidate the supersaturation dynamics of nanocrystal growth
We developed theoretical and experimental methodology to characterize the supersaturation dynamics underlying nanocrystal growth. This can be used to identify supersaturation-associated shape evolutions, and predict growth profiles, of nanocrystals.
Substitution at sp3 boron of a six-membered NHC·BH3: convenient access to a dihydroxyborenium cation
6-SIDipp·BH3 (1) was reacted with I2 to give corresponding iodoboranes (2 & 3), which underwent nucleophilic substitution reactions to furnish OTf and ONO2 substituted boranes (4–7). Treatment of Br2/H2O with 1 led to a dihydroxyborenium cation (8).
An electrochemical study on LiMn2O4 for Al3+ ion storage in aqueous electrolytes
An exclusive study on the Al3+ ion electrochemistry of LiMn2O4 in aqueous electrolytes is illustrated.
Annulative Morita–Baylis–Hillman reaction to synthesise chiral dibenzocycloheptanes
The synthesis of racemic and chiral dibenzocycloheptanes has been achieved by employing the intramolecular Morita–Baylis–Hillman reaction as the key step.
Self-assembled nickel cubanes as oxygen evolution catalysts
Ni4O4 cubanes [(μ3-L1O)NiCl(MeOH)]4 (1) and [(μ3-L2O)NiCl(H2O)]4 (2) (L1OH = 1-H-2-benzimidazolylmethanol, L2OH = 1-methyl-2-benzimidazolylmethanol) self-assemble, providing easy access to oxygen evolution electrocatalysts.
Borane catalyzed polymerization and depolymerization reactions controlled by Lewis acidic strength
Triphenylborane catalyzes polyester-block-polycarbonate polymer formation from epoxides, anhydrides and carbon dioxide. Whereas, tris(pentafluorophenyl)borane selectively depolymerizes polycarbonate polymers and blocks.
Lewis base-free thiophosphonium ion: a cationic sulfur atom transfer reagent
A thiophosphonium ion was isolated in its free, monomeric form for the first time. The highly electrophilic species thionates carbonyl groups already at room temperature and undergoes phosphorus–chalcogen bond metathesis reactions with phosphine oxides, selenides and tellurides.
Diverse reactivity of carbenes and silylenes towards fluoropyridines
The activation of the para C–F bond of C5F5N by IDipp led to functionalization of all three carbon atoms of the imidazole ring. When the para C–F bond is replaced with a C–H bond, IDipp activates the other C–F bonds leaving the C–H bond intact.
Selective DCP detection with xanthene derivatives by carbonyl phosphorylation
Dual mode signalling for DCP detection with rhodamine-6G derivatives through phosphorylation at the spirocyclic carbonyl end.
Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials
We develop a chemical replacements in structure prototype (CRISP) approach for novel materials discovery with functional applications.
Role of molecular bend angle and biaxiality in the stabilization of the twist-bend nematic phase
Within mean-field theory for V-shaped molecules, we have investigated how the alteration of a molecule's structural features influence the stabilization of modulated and non-modulated nematic phases.
Oxyanion transport across lipid bilayers: direct measurements in large and giant unilamellar vesicles
A simple, carbazole-based dithioamide receptor transports a variety of biologically relevant anions through lipid bilayers, as shown by direct fluorescent assays in LUVs and GUVs.
Quantification of ion migration in CH3NH3PbI3 perovskite solar cells by transient capacitance measurements
We quantify activation energy, concentration, and diffusion coefficient of mobile ions in MAPbI3 perovskite solar cells using transient ion-drift measurements.
T and V-shaped donor–acceptor–donor molecules involving pyridoquinoxaline: large Stokes shift, environment-sensitive tunable emission and temperature-induced fluorochromism
The critical role of molecular shapes in the environment-sensitive and temperature-induced emission properties of pyridoquinoxaline-based donor–acceptor–donor molecules was demonstrated.
Photochemical halogen-bonding assisted generation of vinyl and sulfur-centered radicals: stereoselective catalyst-free C(sp2)–S bond forming reactions
Constructing alkenyl sulfides has never been so easy! A new halogen-bonding assisted photochemical transformation allows for the catalyst free cross-coupling between vinyl halides and thiols under basic conditions and visible light irradiation.
Fluorine extraction from organofluorine molecules to make fluorinated clusters in yttrium MOFs
The reaction of yttrium(III) and linker makes a 2D metal–organic framework. The addition of fluorinated modulators result in fluorine extraction from modulators and makes a 3D-MOF.
Room temperature chemoselective hydrogenation of CC, CO and CN bonds by using a well-defined mixed donor Mn(I) pincer catalyst
Chemoselective hydrogenation of CC, CO and CN bonds in α,β-unsaturated ketones, aldehydes and imines is accomplished at room temperature (27 °C) using a well-defined Mn(I) catalyst and 5.0 bar H2.
Carrier gas triggered controlled biolistic delivery of DNA and protein therapeutics from metal–organic frameworks
We can alter the release kinetics of highly stabilized biomacromolecules in both skin and plant tissues to allow for either instant release or slow release simply by changing the typeof gas used in a pneumatic delivery jet.
Exploring the configurational space of amorphous graphene with machine-learned atomic energies
Machine-learning models for atomic energies can be used to drive Monte-Carlo structural exploration, and also to obtain new insight into disordered structures – as demonstrated here for amorphous graphene.
Thiazole fused S,N-heteroacene step-ladder polymeric semiconductors for organic transistors
Ladder-type thiazole-fused S,N-heteroacenes with an extended π-conjugation consisting of six (SN6-Tz) and nine (SN9-Tz) fused aromatic rings have been synthesized and fully characterized.
Perpetuating enzymatically induced spatiotemporal pH and catalytic heterogeneity of a hydrogel by nanoparticles
This work reports perpetuating effect in enzymatically generated spatiotemporal pH gradient across a hydrogel in presence of cationic gold nanoparticle; showing a new route in spatially resolved chemistry in a membrane-free environment.
Point mutations in SARS-CoV-2 variants induce long-range dynamical perturbations in neutralizing antibodies
Mutations in the new variants of SARS-CoV-2 spike protein modulates the dynamics of the neutralizing antibodies. Capturing such modulations from MD simulations and graph network model identifies the role of mutations in facilitating immune evasion.
Pressing matter: why are ionic liquids so viscous?
We use an experimental approach to compare an ionic liquid with a molecular mimic, focusing on viscosities. Charge network and coulombic compaction contribute significantly to the high viscosity of ionic liquids; we discuss the implications on their design and optimisation.
Spatiotemporal dynamics of self-assembled structures in enzymatically induced agonistic and antagonistic conditions
We have shown ATP-driven spatiotemporally distinct self-organization pattern of a surfactant in a two-dimensional space using enzymes, demonstrating a new route for obtaining ‘spatial’ organizational adaptability among interacting components.
Direct synthesis and applications of solid silylzinc reagents
The first direct synthesis of PhMe2SiZnI and Me3SiZnI reagents from silyl iodides is described. They can be obtained as solids and stored at 4 °C for extended periods. The versatility of solid Me3SiZnI is demonstrated in a variety of reactions.
Mg(II) heterodinuclear catalysts delivering carbon dioxide derived multi-block polymers
Carbon dioxide-based multiblock polymers are synthesised, in one-pot, from a mixture of monomers using a highly selective and active heterodinuclear Co(II)Mg(II) catalyst.
Dissipative operation of pH-responsive DNA-based nanodevices
We demonstrate here the use of 2-(4-chlorophenyl)-2-cyanopropanoic acid (CPA) and nitroacetic acid (NAA) as convenient chemical fuels to drive the dissipative operation of DNA-based nanodevices.
Effects of turn-structure on folding and entanglement in artificial molecular overhand knots
Spacers linking 2,6-pyridinedicarboxamide units influence the tightness of the corresponding lanthanide-coordinated overhand knot. β-Hairpin forming motifs generate a metal-coordinated pseudopeptide with a knotted tertiary structure.
Stability of radical-functionalized gold surfaces by self-assembly and on-surface chemistry
We have investigated the radical functionalization of gold with a derivative of the perchlorotriphenylmethyl radical using two methods: by chemisorption from the radical solution and by on surface chemical derivation from a precursor.
Conformational design concepts for anions in ionic liquids
Interchangeable functional groups for imide ions are investigated computationally, new ILs with low/high viscosity are designed a priori and experimentally characterised.
Evolutionary chemical space exploration for functional materials: computational organic semiconductor discovery
Evolutionary optimisation and crystal structure prediction are used to explore chemical space for molecular organic semiconductors.
Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy
We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention.
Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals
Working towards a fundamental description of mechanochemical reactions through the use of classical molecular dynamics simulations. Capturing the transfer of molecules between two non-volatile molecular crystals during mechanochemical events.
Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries
This work reveals the relationships between defects, Li-ion dynamics and dimensionality in anti-perovskite solid electrolytes. Significant increases in defect concentrations and ion transport are observed with decreasing dimensionality from 3D to 0D.
Mechanistic insights into the inhibition of amyloid-β aggregation by chitosan
Chitosan polysaccharides inhibit amyloid-β aggregation by sequestering peptides, and suppressing ultimate multimer sizes. Concentration and charge-density of chitosan chains influence peptide conformations and aggregate properties.
Transformation of a copper-based metal–organic polyhedron into a mixed linker MOF for CO2 capture
Transformation of copper MOP-1 into a new mixed linker metal–organic framework CuMOF-Bipy.
Base-free synthesis of benchtop stable Ru(III)–NHC complexes from RuCl3·3H2O and their use as precursors for Ru(II)–NHC complexes
Ru(III)-NHC complexes (1a–c) have been prepared from RuCl3·3H2O via a base free route involving electrophilic C–H activation of azolium salts by Lewis acidic Ru(III). Complexes 1a–c serve as excellent metal precursors for new Ru(II)–NHC complexes.
Simulation of the cyclic voltammetric response of an outer-sphere redox species with inclusion of electrical double layer structure and ohmic potential drop
A finite-element model incorporating electrostatics allows simulation of the influence of the interfacial electric double layer structure, ion migration and ohmic potential drop on the voltammetry of a 1e outer-sphere redox system.
Dual stimuli-responsive cross-linked nanoassemblies from an amphiphilic mannose-6-phosphate based tri-block copolymer for lysosomal membrane permeabilization
Stimuli-responsive cross-linked nanocarriers that can induce lysosomal cell death (LCD) via lysosomal membrane permeabilization (LMP) represent a new class of delivery platforms and have attracted the attention of researchers in the biomedical field.
Reaction stoichiometry directs the architecture of trimetallic nanostructures produced via galvanic replacement
Galvanic replacement (GR) of bimetallic nanoparticles (NPs) provides a versatile route to interesting trimetallic nanostructures, with the reaction stoichiometry governing the overall architecture of the product NPs.
Diphenylacetylene stabilised alkali-metal nickelates: synthesis, structure and catalytic applications
Using diphenylacetylene as a π-accepting ligand allows access to a new family of alkali-metal nickelates, which can effectively promote the [2 + 2 + 2] cyclotrimerisation of diphenylacetylene.
N-(Aryl)pyrrole-2-aldimine complexes of ruthenium: synthesis, structure, and spectral and electrochemical properties
Reaction of N-(4′-R-phenyl)pyrrole-2-aldimines (HL-R) with [Ru(dmso)4Cl2] in refluxing toluene affords complexes of type [Ru(L-R)2(dmso)2]. The two dmso's can be substituted by a chelating bidentate ligand such as bpy (or phen).
In situ engineering of Au–Ag alloy embedded PEDOT nanohybrids at a solvent/non-solvent interface for the electrochemical enzyme-free detection of histamine
In situ polymerization at a bi-solvent interface produced Au–Ag alloy embedded PEDOT nanohybrids for non-enzymatic histamine detection. The composite demonstrated practical viability by detecting histamine produced by sub-cultured human neural cells.
Cationic lipid modification of DNA tetrahedral nanocages enhances their cellular uptake
We present the functionalization of a model DNA cage, tetrahedron with a cationic lipid, DOTMA; demonstrating enhancement in cellular uptake of DNA nanocages by minimizing the negative charge and increasing hydrophobic surface mediated internalization.
A non-targeted metabolomic strategy for characterization of the botanical origin of honey samples using headspace gas chromatography—ion mobility spectrometry
In this work, characterization of the botanical origin of honey was carried out using headspace gas chromatography coupled to ion mobility spectrometry (HS-GC-IMS).
Deoxygenation of chalcogen oxides EO2 (E = S, Se) with phospha-Wittig reagents
A transfer of EO2 (E = S, Se) into different phosphorus heterocycles in a metal-free manner is established using phospha-Wittig reagents.
Fe hotspots in the Ni–Ni3B nanocatalyst unravel remarkable cooperativity to boost hydrogen production from ammonia borane with enzyme-like catalysis
Fractional Fe incorporation in Ni–Ni3B furnishes a nanocatalyst that cooperatively enhances hydrogen production from ammonia borane following enzyme-like kinetics.
Solvent exchange-induced facile recrystallisation and particle size control of sulphide solid electrolytes for all-solid-state Li-ion batteries
A size-controlled high-quality sulphide solid electrolyte for all-solid-state Li batteries was prepared by a novel polar-to-nonpolar solvent exchange process.
Synthesis of isocyanate-free polyurethane concocting multiple cyclic carbonates catalysed by a new microporous zinc phosphonate via CO2 fixation
A new zinc phosphonate catalyst for the synthesis of tetra-cyclic carbonates, carbamates and polyurethanes using CO2 as C1 source is reported.
Partially oxidised boron nitride as a 2D nanomaterial for nanofiltration applications
Here, we report the preparation, characterisation and testing of highly promising nanofiltration membranes produced from partially oxidised BN (BNOx) 2D nanosheets.
Suppressing H2O2 formation in the oxygen reduction reaction using Co-doped copper oxide electrodes
Co-doped CuOx (Cu[Co]Ox/Au) electrodes create a preference for four-electron oxygen reduction pathways due to the presence of under-coordinated Co sites within a CuOx bonding framework.
Perovskite photocatalysis: realizing long-lived charge-separated states at the interface of CsPbBr3 nanocrystals and functionalized ferrocene molecules
We have shown strong coupling-guided interfacial hole transfer dynamics between CsPbBr3 perovskite NCs and functionalized ferrocene derivatives. We could achieve a long-lived charge-separated state, which provides an ideal platform for catalysis.
Dissecting transmembrane bicarbonate transport by 1,8-di(thio)amidocarbazoles
Mechanistic studies on bicarbonate transport by simple di(thio)amidocarbazoles reveal two distinct transport mechanisms as well as potent antimicrobial properties.
Sustainable solid form screening: mechanochemical control over nucleobase hydrogen-bonded organic framework polymorphism
The choice is yours! Liquid-assisted grinding can be used to control HOF polymorphism.
Functionalized nona-silicide [Si9R3] Zintl clusters: a new class of superhalogens
Suitable functionalization on Si94− Zintl core makes superhalogen nona-silicide cluster.
About this collection
The annual #RSCPoster Twitter Conference (https://rsc.li/poster) is our flagship celebration of science, drawing together researchers to network with peers, engage in scientific debate and share their research with the global chemistry community. The event takes place for just 24 hours on Twitter each year but following feedback from participants, we are showcasing work from poster presenters in this collection to give a more permanent home to the research presented.
If you have participated in an #RSCPoster and would like to present your work in this collection, please see our survey at https://www.smartsurvey.co.uk/s/RSCPoster/. Please note that to be featured, your work must be published in a Royal Society of Chemistry journal; we cannot display articles at other publishers on this platform. We will be continuously updating the collection and adding articles as requested by presenters, so please return to this page to view the latest works from the #RSCPoster community.