Themed collection 2016 Emerging Investigators

With significant development in the computational methods applied to open-shell systems and tremendous improvements in computing resources, molecular modelling has become an integral part of the study of molecular magnetism. In this feature study, we have attempted to provide a bird's-eye view of the modelling of various spin Hamiltonian parameters of molecular nanomagnets.

This feature article highlights latest developments in experimental, theoretical and computational concepts relevant to redox-active metal–organic Frameworks.

Analytical chemistry has much to offer to an improved understanding of biological systems.

The development of new optical chemosensors for various reductases presents an ideal approach to visualise areas of tissue hypoxia.

Organic active nanophotonics: excited-state coupled photonic behaviours strongly determine the optical performances of organic nanomaterials. The photonic actions and related material properties can be well controlled by tailoring the intra/inter-molecular excited-state processes.

We report a photocathode device consisting of GaP, a metal oxide (Al₂O₃ or ZnO), a phosphonate-C₁₂-thiol monolayer, and gold nanoparticles (AuNPs).

Low temperature carbonization of Ni-MOF-74 yields carbon with high specific capacitance linked to the presence of very small micropores.

A new catalytic system for the photooxidation of sulfides based on Pt(II) complexes is presented.

Phosphine-terminated gold nanoparticles exhibit unexpectedly uniform ligand environments that enable the identification of ³¹P–¹⁹⁷Au coupling for the first time in these systems.

A single site amino acid exchange yields a NiFe hydrogenase with increased bias towards hydrogen production but conserved oxygen tolerance.

The passive tumour targeting and extravasation performance of PEGMA-based cylindrical polymer brushes was investigated, including their behaviour upon changes to their aspect ratio.

A selective hydrogenation method for forming (Z)-alkenes from alkynes has been developed using a catalyst system of cheap Ni-NPs in a nitrile functionalised imidazolium based ionic liquid (IL) operating under very mild reaction conditions of 30–50 °C and 1–4 bar H₂ pressure.

A new type of dynamic covalent nanoparticle (NP) building block is reported, exhibiting rapid constitutional adaptation in a NP-bound monolayer of boronate esters, and formation of covalently linked NP assemblies, which despite being connected by covalent bonds, can be fully disassembled on application of a chemical stimulus.

An efficient transition-metal-free photochemical method featuring excellent functional group tolerance, mild reaction conditions and short reaction times has been discovered and developed for the synthesis of (hetero)aryl trimethylstannanes from (hetero)aryl halides.

Manipulation of the equilibrium dynamics allowed access to new thermodynamic minima and formation of two new inorganic macrocycles, {Mo₁₆} = {(Mo₂O₂S₂)₈(OH)₁₆(C₄O₄)₂}⁴⁻ and {Mo₁₂} = {(Mo₂O₂S₂)₆(OH)₁₂(CH₃COO)₂}²⁻.

This report proposes a label-free, versatile approach for screening drugs of abuse using a combination of protein tethering and surface-enhanced Raman spectroscopy.

Polyethylene with a molecular weight of more than one million could be generated using iminopyridyl nickel catalysts.

Experimental study of photodoped colloidal Fe-doped ZnO quantum dots suggest electrons trap on Fe³⁺ sites before accumulating in the ZnO conduction band.

We report the first study of ROMP of 1,2-CPs, which yielded narrowly dispersed polymers but exhibited a surprising slow termination reaction.

Attempts to generate a proposed rhodium hydride catalytic intermediate instead resulted in isolation of (Cp*H)Rh(bpy)Cl (1), a pentamethylcyclopentadiene complex, formed by C–H bond-forming reductive elimination from the fleeting rhodium hydride.

Fine-tuning the BODIPY chemical structure to develop a highly selective fluorophore for Cu/Zn SOD.

Tetrathiomolybdate prevents the spontaneous and oxygen-induced change in copper vacancy concentration that alters near-IR absorption in copper sulphide nanoparticles.

A new dinuclear Ni–NHC complex is able to selectively recognise and self-assemble with guests via tennis-ball like encapsulation, exemplarily demonstrated employing halides.

We demonstrate supramolecular pathway selection of a perylenediimide derivative in aqueous solution using chemically fueled redox reactions to control assembly/disassembly cycles.

A novel fluorescent sensor with disaggregation-induced emission characteristics has been developed for the detection of RecA inteins from Mycobacterium tuberculosis.

Four endo-functionalized molecular tubes show high binding affinity and selectivity to neutral molecules.

Here we present three structurally diverse clusters stabilised by the same macrocyclic polyphenol; t-butylcalix[8]arene.

Incorporation of early druggability assessment in the drug discovery process provides a means to prioritize target proteins for high-throughput screening.

The first structure elucidation of a lamellar gold thiolate coordination polymer exhibiting intense photoemission (QY ∼ 70%) due to ligand–metal-to-ligand transitions.

Levulinic acid, a biomass derived green and sustainable solvent, was found to exfoliate graphite to single and few layered graphene.

Incorporation of dynamic imine bonds into coordination polymers yields stable polymers that are sensitive to a range of stimuli.

The synthesis and chemical, photophysical and electrochemical characterisation of directly meso–meso- or meso-β-linked hydroporphyrin (chlorin) dimers is reported.

An unprecedented and efficient organic base-catalysed highly chemoselective carbo- and oxytrifluoromethylation of unactivated alkenes with Togni's reagent was developed.

X-ray photoelectron spectroscopy (XPS) from a liquid microjet is used to follow a chemical reaction at the aqueous-nanoparticle interface.

The polarity of the Pd–C bond can be tuned by the phosphine substituents of palladium carbene complexes as shown by the reactions of these compounds with silanes.

A three-component coupling of arynes, aziridines and aldehydes/isatins resulting in the synthesis of N-aryl α-amino epoxides has been demonstrated.

Gallic acid is able to catalyse radical C–H arylations of (hetero)arenes with diazonium salts at room temperature in water–acetone. As gallic acid is present in multiple bio-wastes, this methodology unleashes an alternative method for waste reutilization.

This microporous structure is a novel 3,4,4-connected structure simultaneously built from the mutually competitive [In(CO₂)₄] and [Eu₂(CO₂)₄(H₂O)₄] secondary building units together with the tricarboxylate ligand.

A highly-oriented Fe₂O₃/ZnFe₂O₄ heterojunction photoanode with well-defined morphology is featured for improving charge separation efficiency.

Low cost and green synthetic approach for the preparation of metal alkoxide precursors in the synthesis of phase pure olivine LiFe_1−xMn_xPO₄ (x = 0, 0.5 and 1) and Mn₃O₄ hausmannite nanostructures through fast microwave and ultrasound-assisted routes.

Singlet carbenes can impart stability, but can also be used to tailor the electrochemical properties of redox-active organic molecules.