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What Controls Photocatalytic Water Oxidation on Rutile TiO2(110)?

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

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An iron catalyst for selective syn-dihydroxylation of alkenes

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

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Sílvia Osuna selected to become ICREA Research Professor

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

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EuCheMS Young Investigator Award for Sílvia Osuna

Sílvia Osuna was awarded today the inaugural “Young Investigator Award 2017” by the EuCheMS Division of Organic Chemistry. This award aims at recognizing the scientific contribution of the most promising European Organic Chemist under the age of 40, and is generously sponsored by the European Journal of Organic Chemistry. The winner is selected by an

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Reactivity of Ion-Encapsulated Fullerenes: Back cover of Chem. Eur. J.

Yago García-Rodeja and Israel Fernández (Univ. Complutense de Madrid), Miquel Solà from the Institute of Computational Chemistry and Catalysis (IQCC) and F. Matthias Bickelhaupt from the Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM) in the Vrije Universiteit Amsterdam (usual collaborator of the IQCC) have studied the influence of the encapsulation of

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Oxidative Cleavage of the C=N Bond on Al(I)

Reaction of the cyclic guanidine TolN?SIMe with the aluminum(I) compound NacNacAl (1) results in the unprecedented cleavage of the C–N multiple bond to give, after rearrangement, the carbene-ligated Al(III) amide, NacNac?Al(NHTol)(SIMe) (6). DFT calculations revealed that these reactions proceed via a bimolecular mechanism in which either the basic Al(I) center or the transient Al?NTol species

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Octahedral Iron(V)-nitrido species with neutral ligand platform

Iron complex [FeIII(N3)(MePy2tacn)](PF6)2 (1), containing a neutral triazacyclononane-based pentadentate ligand, and a terminally bound azide ligand has been prepared and spectroscopically and structurally characterized. Structural details, magnetic susceptibility data and Mössbauer spectra demonstrate that 1 has a low-spin state (S = 1/2) ferric center. X-Ray diffraction analysis of 1 reveals remarkably short Fe – N

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Best Paper 2016 Award for Maja Gruden and Marcel Swart

Today Maja Gruden, long-time collaborator of Prof. Swart, received an award for the best paper of the University of Belgrade in the year 2016. The awarded paper appeared in Accounts of Chemical Research at the end of 2016, and was highlighted earlier at our website. The award comes with a certificate and prize money.

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Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex

A reactive high-valent dinuclear nickel(IV) oxido bridged complex is reported that can be formed at room temperature by reaction of [(L)2Ni(II)2(mu-X)3]X (X = Cl or Br) with NaOCl in methanol or acetonitrile (where L = 1,4,7-trimethyl-1,4,7-triazacyclononane). The unusual Ni(IV) oxido species is stabilized within a dinuclear tris-mu-oxido-bridged structure as [(L)2Ni(IV)2(mu-O)3]2+. Its structure and its reactivity

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Back-Cover PCCP on Supramolecular NMR

Today a paper was published by Abril Castro, Marcel Swart and Célia Fonseca Guerra on the “Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A-T and A-U Base Pairs” in Phys. Chem. Chem. Phys. 2017, 19, 13496-13502: In the present study, we have theoretically analyzed supramolecular complexes based on the Watson–Crick A–T and

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