Today a paper was published by Agustí Lledó, Anna Roglans and Miquel Solà on “A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson’s Catalyst”. It is accompanied by the Cover picture. A. Artigas, A. Lledó, A. Pla-Quintana, A. Roglans, and M. Solà “A Computational Study of the Intermolecular [2+2+2]
Institut de Química Computacional i Catàlisi
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Month: August 2017
The photocatalytic O–H dissociation of water absorbed on a rutile TiO2(110) surface in ultrahigh vacuum (UHV) is studied with spin-polarized density functional theory and a hybrid exchange-correlation functional (HSE06), treating the excited-state species as excitons with triplet multiplicity. This system is a model for the photocatalytic oxidation of water by TiO2 in an aqueous medium, which
Product release is the rate determining step in the arene syn-dihydroxylation reaction taking place at Rieske oxygenase enzymes, and is regarded as a difficult problem to be resolved in the design of iron catalysts for olefin syn-dihydroxylation with potential utility in organic synthesis. Towards this end, in this work a novel catalyst bearing a sterically