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Understanding the interplay between electronic structure and performance and how it relates to mechanism is important for catalysis. Here the authors report an asymmetric [3+2] cycloaddition and show the Ni(II) catalyst possesses a weakly bound acetate ligand, leaving the dz2 orbital partially vacant.
Regioselectivity during electrophilic aromatic substitution is typically controlled by substituents on the aryl group. Here the authors report an electrophilic aromatic substitution reaction, wherein remote chiral ester groups direct the electrophile to a precise location on the molecule.
A method is described for selectively activating remote C–H bonds in heterocycles by using a catalytic template that binds by reversible coordination instead of a covalent linkage, removing the need for specific functional groups on which to attach the template.
A key step in the on-surface synthesis of graphene nanoribbons is thermal annealing of polymer precursors on a metal substrate. Here, Ma et al. decouple the cyclodehydrogenation reaction from the catalytic metal substrate and grow graphene nanoribbons by injecting charges at molecular sites.
Finding catalyst mechanisms remains a challenge due to the complexity of hydrocarbon chemistry. Here, the authors shows that scaling relations and machine-learning methods can focus full-accuracy methods on the small subset of rate-limiting reactions allowing larger reaction networks to be treated.
'Click' chemistry allows for the linking together of chemical modules, however, there are currently no methods that also allow for facile 'declicking' to unlink them. Now, a method has been developed to click together amines and thiols, and then allow a chemically triggered declick reaction to release the original molecular components.
Computations of the energetics and mechanism of the Morita–Baylis–Hillman reaction are “not even wrong” when compared with experiments. While computational abstinence may be the purest way to calculate challenging reaction mechanisms, taking prophylactic measures to avoid regrettable outcomes may be more realistic.
High selectivity is essential in the enzymatic biosynthesis of complex natural products. Now, the discovery of multiple sequential bifurcations on the reaction path towards the formation of a diterpenoid shows how dynamics affect selectivity, and suggests how enzymes may steer reactions towards a specific product.