Today Prof. Marcel Swart received a special award from the Serbian Chemical Society for his continuous support for advancing chemical sciences in Serbia. The award was given in Belgrade at the Annual Meeting of the Serbian Chemical Society in honor of 120 years of the Society. The prize was handed out by the division manager
Institut de Química Computacional i Catàlisi
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News
Today a new paper was published in Angew. Chem. Int. Ed. on the oxidation catalysis of a highly reactive oxoiron(IV) complex. I. Monte?Pérez, X. Engelmann, Y. Lee, M. Yoo, E. Kumaran, E.R. Farquhar, E. Bill, J. England, W. Nam, M. Swart, and K. Ray “A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand”
The sluggish oxidants, [FeIV(O)(TMC)(CH3CN)] 2+ (TMC = 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane) and [FeIV(O)(d12-TMCN)(OTf)] + (3d; d12-TMCN = 1,4,7,11-tetra-d3-methyl-1,4,7,11-tetraazacyclotetradecane), are transformed into a highly reactive oxidant, [FeIV(O)(TMCO)(OTf)] + (1; TMCO = 4,8,12-trimethyl-1-oxa-4,8,12-triazacyclotetradecane), upon replacement of a -NMe donor in the TMC and TMCN ligands by an O-atom. A rate enhancement of 5 – 6 orders of magnitude in both
Today for the first time an IQCC-related paper appeared in Science, with the publication of “Angular momentum–induced delays in solid-state photoemission enhanced by intra-atomic interactions”, with Miquel Torrent-Sucarrat as one of the authors. Miquel defended his PhD thesis “Desenvolupament, implementació i aplicació de noves metodologies per a l’estudi de la reactivitat química i de les
Herein we describe the synthesis of a family of aryl-Co(III)-carboxylate complexes and their reactivity with ethyl diazoacetate. Crystallographic, full spectroscopic characterization, and theoretical evidence of unique C-metalated aryl-Co(III) enolate intermediates is provided, unraveling a carboxylate-assisted formation of aryl-Co(III) masked-carbenes. Moreover, additional evidence for an unprecedented Co(III)-mediated intramolecular SN2-type C–C bond formation in which the carboxylate
We report the generation of iron(V) nitride complexes, which are targets of biomimetic chemistry. Temperature-dependent ion spectroscopy shows that this reaction is governed by the spin state population of their iron(III) azide precursors and can be tuned by temperature. The complex [(MePy2TACN)Fe(N3)]2+ exists as a mixture of sextet and doublet spin states at 300 K,
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]
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
Today Sílvia Osuna received one of the most important mails in her life, in which the Director of ICREA informed her that she had been selected to become ICREA Research Professor. This will provide her with a permanent position, and enables her to dedicate her time fully to research. The IQCC already has two other