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The mechanism of O2 reduction in aprotic solvents is important for the operation of Li–O2 batteries but is not well understood. A single unified mechanism is now described that regards previous models as limiting cases. It shows that the solubility of the intermediate LiO2 is a critical factor that dictates the mechanism, emphasizing the importance of the solvent.
A protein has been engineered so that 24 identical copies self-assemble into a cube-shaped hollow cage 23 nm in diameter and containing a 130-Å-diameter inner cavity. This represents the largest and most porous structure of its type so far.
Kinetic, X-ray crystallographic and computational studies have enabled the formulation of a comprehensive mechanistic picture of the enantioselective sulfenofunctionalization reaction of alkenes and a stereochemical model for the origin of the enantioselectivity. The experiments resulted in the development of 2,6-dialkylaryl sulfenylating agents, improving the enantioselectivity of the reaction to >99:1 for γ-alkenols.
Natural products provide a rich source of leads for drug discovery. Now, a computational method is available that can be used to identify the macromolecular targets of these compounds. Much like medicinal chemists' reasoning, the software infers target information by comparing the substructures with those of drugs and other natural products with known targets.
Computational chemistry is traditionally used to interpret experimental findings. Now its use in reaction discovery is described with the development of the ab initio nanoreactor — a highly accelerated, first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps.
Transferring molecular motion to macroscopic shape change of a crystal has potential application in actuators, or ‘artificial muscles’. Now, a single crystal of a Ni complex has been shown to exhibit a large, abrupt, temperature-induced crystal expansion/contraction near room temperature. The crystal deformation is induced by a collective 90° rotation of oxalate anions in the complex.
From Earth to the stars and back again, John Emsley surveys the uses, occurrences and mysteries of an element that is playing an increasing role in human affairs.
To convert solar energy into viable fuels, coupling light-harvesting materials to catalysts is a crucial challenge. Now, the combination of an organic supramolecular hydrogel and a non-precious metal catalyst has been demonstrated to be effective for photocatalytic H2 production.
Bruce Gibb wonders whether our faith in chemistry — and what it can teach us about the Universe beyond our Earthly bounds — will have a role to play in the search for alien life.
High-throughput screening of solvothermal crystallization conditions for MOFs and other solids may receive a boost from the application of 3D printing techniques to low-cost, disposable pressure vessels.
The synthesis and isolation of a silane adduct of an electrophilic boron species provides insight into the mechanism of metal-free catalytic reductions based on frustrated Lewis pairs.
