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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.
Understanding the intrinsic properties of molecules that protect our skin from the harmful rays of the Sun is critical to developing more efficacious sunscreen products. Now, gas-phase spectroscopy and microsolvation studies of model ultraviolet-filter molecules have shown that they may provide a route to developing improved sunscreens.
The adenine analogue 2-aminopurine has been considered as intrinsically fluorescent and is widely used in biochemical assays to probe DNA and RNA structure. It is now shown that the molecule alone is nearly non-fluorescent, however, its fluorescence is increased by up to 95 times through hydrogen bonding to a single water molecule.
The programmed assembly of single DNA strands into bricks and ultimately micrometre-sized two-dimensional crystals with prescribed depths up to 80 nm is described. These crystals display intricate three-dimensional features including continuous or discontinuous cavities and channels with nanometre precision, and can pack DNA helices in parallel or perpendicularly to the plane of the crystals.
Selective pyridine dearomatization processes traditionally use precious metal catalysts with reagents in stoichiometric excess, and are not well-understood mechanistically. Now, efficient 1,2-regioselective pyridine dearomatization is achieved using equimolar pinacolborane and an earth-abundant lanthanide catalyst. Mechanistic and theoretical studies elucidate the reaction mechanism and explain observed reactivity trends.
