Themed collection #RSCPoster Conference

The DFT-predicted mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation.

The Green Chemistry Commitment (GCC) was founded in 2013 to host a community of practice around green chemistry in higher education. 10 years later, the GCC empowers a worldwide community to use chemistry tools to create a sustainable planet.

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.

Cost-effective technologies allow >85% economical savings, making clinical pathology more accessible worldwide.

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.

Seaweeds, or macroalgae, have been used for centuries as food additives, fertilizers, and in traditional medicines. Recent uses include energy (fuels) and as a source of bioactive compounds (vitamins and fucoidan).

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.

Application of differential technique is based on the comparison of the fluorescence of the standard with a sample of similar but unknown concentration on the same sample weight basis, by the use of H₃PO₄–NH₄H₂PO₄ as a fluorescence-enhancing reagent.

In this report, we have developed a novel CA interface between crystalline and amorphous nickel sulfide which required a low overpotential of 15 mV for 10 mA cm⁻² with the intrinsic activation for alkaline hydrogen evolution reaction.

Structure engineering of copper foil by an anodization strategy for developing an electrocatalyst with nanoneedles showed exceptional MOR and OER activity.

The presence of the 1,2,4,5-tetrazinyl radical (tz˙⁻) in a tetranuclear Tb^III metallocence leads to strong magnetic coupling and slow magnetic relaxation. Magneto-optical studies complete the spectroscopical profile of this magnetic unity.

Herein, we present an efficient method for synthesizing 3-selenylindoles through an electrochemically driven oxidative cyclization of 2-alkynylanilines with diselenides under mild reaction conditions in an electrochemical undivided cell setup.

A simple and efficient system for maintaining Cu(I) concentration spatiotemporally.

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.

Cu(II)-tetradentate amido-quinoline complexes effectively catalysed aromatic C–H hydroxylation using H₂O₂ as an oxidant in the absence of an external base with a high selectivity of around 90% for phenols via the non-radical pathway (TON ≥720).

We report the shape-preserving conversion of self-assembled CaCO₃ microtubes to PbCO₃ and MAPbBr₃ perovskite.

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.

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.

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.

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.

Isomeric coordination complexes of different configurations (hour-glass and double-decker) but prepared from regioisomeric tridentate ligands are described.

A calix[6]arene 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.

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.

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.

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 exclusive study on the Al³⁺ ion electrochemistry of LiMn₂O₄ in aqueous electrolytes is illustrated.

The synthesis of racemic and chiral dibenzocycloheptanes has been achieved by employing the intramolecular Morita–Baylis–Hillman reaction as the key step.

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.

Triphenylborane catalyzes polyester-block-polycarbonate polymer formation from epoxides, anhydrides and carbon dioxide. Whereas, tris(pentafluorophenyl)borane selectively depolymerizes polycarbonate polymers and blocks.

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.

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.

Dual mode signalling for DCP detection with rhodamine-6G derivatives through phosphorylation at the spirocyclic carbonyl end.

We develop a chemical replacements in structure prototype (CRISP) approach for novel materials discovery with functional applications.

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.

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.

We quantify activation energy, concentration, and diffusion coefficient of mobile ions in MAPbI₃ perovskite solar cells using transient ion-drift measurements.

The critical role of molecular shapes in the environment-sensitive and temperature-induced emission properties of pyridoquinoxaline-based donor–acceptor–donor molecules was demonstrated.

The first structurally and physically characterized complexes bearing the dianion radical of an s-tetrazine are presented and highlight the extraordinary ability of tetrazines to store more than one electron within their six-membered ring.

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.

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.

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.

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.

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.

The nature of the first metal coordination electronically influences the 1,2,3-triazolium moiety in [L2-H₂]Br₂, which leads to the unprecedented selective activation of triazole C₄/C₅ positions as supported by the isolation of several bimetallic complexes.

A convergent strategy for the total synthesis of the structurally intriguing polyketide natural product thailandamide lactone has been developed for the first time. The antibacterial activity of the molecule has also been disclosed.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Interchangeable functional groups for imide ions are investigated computationally, new ILs with low/high viscosity are designed a priori and experimentally characterised.

Evolutionary optimisation and crystal structure prediction are used to explore chemical space for molecular organic semiconductors.

We present an extension of our Molecular Transformer model combined with a hyper-graph exploration strategy for automatic retrosynthesis route planning without human intervention.

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.

Balancing the donor–acceptor (D–A) systems and spatial configurations to precisely modulate dual-state emission (DSE) properties in imidazo[1,2-a]pyridine-derived luminogens for applications in cell imaging and hydrazine sensing.

The reaction mechanism of Ni(0)-catalyzed C–S cross-coupling between benzonitrile and propanethiol has been studied with DFT and validated by microkinetic modeling. The protocol is used to assess its potential usage for building C–Se and C–Te bonds.

Water-soluble nickel(II)-guanidine-based complexes successfully catalyzed the C–H chlorination of a series of hydrocarbons in the presence of NaOCl and acetic acid in water–chloroform (7 : 3, biphasic condition) at room temperature.

We report a solvent-free assembly method where microspheres align on fluorocarbon patterns without rigid boundaries, creating tunable crystal patterns. Our findings highlight the impact of tribocharging and substrate elasticity on particle ordering.

The incorporation of bromide atoms into ZIF-71 significantly enhances its hydrophobicity, leading to a preference for acetone adsorption over butanol.

We report an innovative preparation of soft micron-sized polypeptide microgels by horseradish peroxidase (HRP)-mediated crosslinking in inverse suspension.

Bulky phenanthroline provides ideal support to stabilize ethylene complexes of copper(I), silver(I) and gold(I), permitting their complete characterization. Copper complexes catalyze the carbene insertion to C–H bonds of adamantane.

Step economical routes for the multigram preparation of popular VHL E3 ligase recruiting ligands.

Catalyst design for NH₃ synthesis is vital yet challenging. This study highlights the role of halogen bond donors as catalytic promoters, aiding activation of N₂. This study offers insights for robust metal-free catalysts and promoters in NRR research.

Three key design elements improve the binding strength of trimeric rosettes: the direction of hydrogen bonds, the addition of groups with inductive effects, and the presence of ambifunctional intramolecular hydrogen bonds between the substituents.

This work investigates the performance of Ti₃C₂ MXene for supercapacitor applications and validated its efficacy as an electrode material utilizing first-principles calculations.