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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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Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways

C–H bond activation mediated by oxo-iron (IV) species represents the key step of many heme and nonheme O2-activating enzymes. Of crucial interest is the effect of spin state of the FeIV(O) unit. Here we report the C–H activation kinetics and corresponding theoretical investigations of an exclusive tetracarbene ligated oxo-iron(IV) complex, [LNHCFeIV(O)(MeCN)]2+ (1). Kinetic traces using

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Double PhD degree Juan Pablo Martinez

Within the framework of the bilateral agreement between the UdG and the VU University Amsterdam, on May 17 Juan Pablo Martinez defended his PhD thesis in Amsterdam, after having already done so last year in Girona. The presentation to the general public can be found on Youtube.

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CompBioLab paper selected as HOT article in OBC

Today we have heard that the article “Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase” (C7OB00482F) by Miguel Angel Maria-Solano, Adrian Romero-Rivera and Sílvia Osuna has been added to the Organic Biomolecular Chemistry HOT article collection. A ‘HOT’ article contains research which has been highlighted by the reviewers as being particularly interesting or particularly significant research.

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Summer scholarships for UdG students (beques d’estiu 2017)

The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars

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Antony A. Stasyuk, new member of the Institute of Computational Chemistry and Catalysis

Antony A. Stasyuk has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Stasyuk did his PhD in the Warsaw University of Technology on experimental and theoretical studies of excited state proton transfer (ESIPT) processes under the supervision of Prof. Dr. Daniel T. Gryko and Prof. Dr. Micha? Cyra?ski.

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Anna Company wins RSEQ Young Researcher Award

Anna Company has been awarded one of the four Young Researcher awards given by the Spanish Royal Society of Chemistry (Real Sociedad Española de Química- RSEQ). These are individual awards designed to recognize young scientists (up to 40 years old, or 10 years after the PhD defense) that have shown scientific leadership in their area.

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Rationalizing abundance of metallofullerenes from aromaticity measures

Endohedral metallofullerenes (EMFs) have attracted much attention since their discovery because of their extraordinary properties and potential applications. The synthesis of EMFs from a carbon soot sample of an arc discharge or laser vaporization leads to many different EMFs that are obtained in different relative abundances. Few of them, like the Sc3N@Ih-C80 trimetallic nitride template

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Two IQCC members obtain prestigious Humboldt fellowship

Today two members of the IQCC were awarded the prestigious Humboldt fellowship with which they can continue their research careers in Berlin. Both researchers, Teresa Corona and Òscar Torres, recently defended their PhD thesis with success on “Understanding C-H oxidation and amination reactions performed by late first-row transition metals: trapping high-valent metal-O/N species” (Teresa Corona,

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