Cyano lambda3-iodanes react with iron(II) and iron(III) complexes as cyano-transfer one-electron oxidants. This approach enables the straightforward synthesis of iron(III) and iron(IV) cyanide complexes, which have been thoroughly characterized by spectroscopic methods, including X-ray diffraction, EPR, Mössbauer and NMR spectroscopies and computational methods. We disclose a new reactivity mode for electrophilic cyano lambda3-iodanes as group
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Category: Marcel Swart news
Next Friday (10th of December, 11.00h, Sala de Graus – Facultat de Dret) will be the defense of the doctoral thesis of Lorenzo D’Amore, titled “Enzymatic and bioinspired iron oxidation chemistry: a computational study”, supervised by Sílvia Osuna and Marcel Swart from IQCC. We wish him good luck and all the best! Girona, December 3, 2021
Last October 28th, close to 700 students from 22 different high schools all around Catalonia participated in the live conference by Marcel Swart. They could learn what a chemist does, in particular a computational chemist, with the talk “I’m a Chemist”. The pupils shared very interesting questions and answers about being a not “normal” chemist with him. This talk belongs to
Modulation of a mu-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions
The properties of metal/dioxygen species, key intermediates in oxidation catalysis, can be modulated by interaction with redox-inactive Lewis acids, but structural information about these adducts is scarce. Here we demonstrate that even mildly Lewis acidic alkali metal ions, which are typically viewed as innocent “spectators”, bind strongly to a reactive cis-peroxo dicopper(II) intermediates. Unprecedented structural
The IQCC is starting a new series of online talks to address challenges in the research fields where the IQCC is playing a role, through the investigations of one of the Principal Investigators. An external expert is invited to give a seminar, together with one of the junior researchers of the IQCC. These complementary views will highlight
The Institute of Computational Chemistry and Catalysis of the University of Girona organizes the 2021 virtual edition of the Science Slam to show the most representative research projects of the Institute to a wide audience. A Science Slam is a form of science communication where scientists present their own scientific research work in a short
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
Next Friday (12th of February, 11.00h, virtual) will be the defense of the doctoral thesis of Miguel Ángel María Solano, titled “Computational studies of the conformational landscape of allosteric and enantioselective enzymes”, and supervised by Sílvia Osuna and Marcel Swart from IQCC. If you want to follow the online defense, please send an email to the UdG
High-spin (S=2) oxoiron(IV) species act as reactive intermediates in the catalytic cycle of nonheme iron oxygenases. The few available synthetic S=2 Fe(IV)=O complexes known to date are often limited to trigonal bipyramidal and very rarely to octahedral geometries. Herein, Marcel Swart and co-workers describe the generation and characterization of an S=2 pseudotetrahedral Fe(IV)=O complex 2
Recently, in collaboration with Matthias Bickelhaupt and co-workers from the VU University Amsterdam, a new paper was published by Marcel Swart on the competition between bimolecular substitution vs. elimination pathways. Model systems of X(-) and C2H5Y (X,Y = F, Cl, Br, I, At) were used to explore the nucleophilicity and protophilicity, at the ZORA-OLYP/TZ2P level