11 research outputs found
NQR parameters: Electric field gradient tensor and asymmetry parameter studied in terms of density functional theory
No full textImplementation and use of a direct, partially integral-driven non-Dyson propagator method for molecular ionization
No full textRelativistic and electron correlation effects for molecules of heavy elements: Ab initio fully relativistic coupled-cluster calculations for PbH4
No full textMetallic cyanoacetylides of copper, silver and gold: generation and structural characterization
No full textAll-electron all-virtual spinor space relativistic coupled-cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*
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Highly active, homogeneous catalysis by polyoxometalate-assisted N-heterocyclic carbene gold(I) complexes for hydration of diphenylacetylene
No full textThe key role of Au-substrate interactions in catalytic gold subnanoclusters
No full textThe development of gold catalysis has allowed significant levels of activity and complexity in organic synthesis. Recently, the use of very active small gold subnanoclusters (Au n, n < 10) has been reported. The stabilization of such nanocatalysts to prevent self-aggregation represents a true challenge that has been partially remediated, for instance, by their immobilization in polymer matrices. Here, we describe the transient stabilization of very small gold subnanoclusters (Au n, n < 5) by alkyl chains or aromatic groups appended to the reactive bond of simple alkynes. The superior performance toward Brønsted acid-free hydration of medium to long aliphatic alkynes (1-hexyne and 1-docecyne) and benzylacetylene with respect to phenylacetylene is demonstrated experimentally and investigated computationally. A cooperative network of dispersive Au···C-H and/or Au··· interactions, supported by quantum mechanical calculations and time-resolved luminescence experiments, is proposed to be at the origin of this stabilization. © 2017 The Author(s)
