Several fully ?-conjugated macrocycles with puckered or cage-type structures were recently found to exhibit aromatic character according to both experiments and computations. We examine their electronic structures and put them in relation to 3D-aromatic molecules (e.g., closo-boranes) and to 2D-aromatic polycyclic aromatic hydrocarbons. Using qualitative theory combined with quantum chemical calculations, we find that the
Institut de Química Computacional i Catàlisi
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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
Recently Giorgio Olivo, a former IQCC member, started his independent career as an Assistant Professor in Organic Chemistry at “La Sapienza” university of Rome, Italy, in the Department of Chemistry. Giorgio was a post-doctoral fellow (two as a Juan de la Cierva fellow) at IQCC for five years (2016-2020), working in the QBIS-Cat group with
Last week, Oriol Planas, a former member of the IQCC, was appointed as a Lecturer in Organic Chemistry by Queen Mary University of London, where he will start his own research group at the School of Physical and Chemical Sciences. Oriol did his PhD thesis with success on “Cobalt-catalyzed C-H Activation” supervised by Xavi Ribas
This week, our former member of IQCC Carles Fuertes was awarded the annual recognition of the best PhD thesis in 2020 (Premi Extraordinari) from the University of Girona. Last year, he defended with success his PhD thesis on “Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces”, supervised by Xavi Ribas. Now,
Last week, former member of the IQCC was awarded the prestigious FRIPRO Young Research Talent grant (8 million NOK) for Accurate Prediction and Interpretation of NMR Spectra in Transition-Metal Complexes (SpecTraM) by the Research Council of Norway. With this grant she can start her own research group at the Hylleraas Centre for Quantum Molecular Sciences of the University of Oslo,
Former member Jesús Antonio Luque-Urrutia has been awarded the 2nd prize for best computational chemistry paper in 2020 given by the Computational Chemistry Group (GEQC) of the Spanish Royal Society of Chemistry (Real Sociedad Española de Química, RSEQ). He has received the award for his paper “Do carbon nano?onions behave as nanoscopic Faraday cages? A comparison
After some recent papers in Nature, and Nature by members of the IQCC, and in Nature, Science and Science by former IQCC members, right now we have a new entry: Today a former IQCC member (Oriol Planas) publishes in Science as first author, with the publication of “Fluorination of arylboronic esters enabled by bismuth redox catalysis”. Oriol defended his PhD
Former member Verònica Postils has been awarded best paper 2018 in Computational Chemistry prize given by the Computational Chemistry Group (GEQC) of the Spanish Royal Society of Chemistry (Real Sociedad Española de Química, RSEQ). She has received the award for her paper “An Objective Alternative to IUPAC’s Approach to Assign Oxidation States”. Verònica Postils, Carlos Delgado-Alonso,
Yesterday, our former member of IQCC Oriol Planas was awarded the Premi Extraordinari for the best PhD thesis in 2018 from the University of Girona. Last year, he defended with success his PhD thesis on “Cobalt-catalyzed C-H functionalization”, supervised by Xavi Ribas and Anna Company. Now, Oriol is continuing his research as a postdoc in the group of Prof. Josep