ICREA is a foundation promoted by the Catalan Government whose aim is to stimulate excellent research in Catalonia. Xavi Ribas, a principal investigator of IQCC, and ERC-Starting Grant holder, won the ICREA Acadèmia awards 2020 for his research carrier. It is the third time that he receives this award (after 2010 and 2015) to recognize the research
Institut de Química Computacional i Catàlisi
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Category: Xavi Ribas news
Dr. Hugo Valdés has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC) with a CONACyT and Beatriu de Pinós fellowships. Dr. Valdés did his PhD in University of Jaume I on studies on determined the effect of ?-? stacking additives on the catalytic activity of N-heterocyclic carbene complexes with extended
The dynamic adaptability of a supramolecular tetragonal prismatic nanocapsule in the selective separation of fullerenes and endohedral metallofullerenes (EMFs) remained unexplored. Therefore, the essential molecular details of the fullerene recognition and binding process into the coordination capsule and the origins of fullerene selectivity remained elusive. In this work, the key steps of fullerene recognition and
Next Thursday (23th of July, 10.15h, Aula Magna, Facultat de Ciències) will take place the defense of the doctoral thesis of Carles Fuertes titled “Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces ” supervised by Xavi Ribas from IQCC. Those that you wish to follow the defense online, please click this link https://www.udg.edu/ca/ed/Detall-noticies/eventid/12454 and
The IQCC was created in 1993 (as IQC, focusing only on computational chemistry), and was joined in 2013 by two experimental groups (QBIS, METSO) because of long-standing collaborations and mutual interests. Right now, in this vibrant community of highly motivated researchers that are working on predictive catalysis both at lab benches and through molecular modelling, we
Next Tuesday (14th of January, 10.30h, Aula Magna, Faultat de Ciències) will take place the defense of the doctoral thesis of Steven Roldán titled “Computational Mechanistic Studies of C-H and C-X Activated Organometallic Species with First-row Transition Metals” supervised by Dr Xavi Ribas and Dr. Josep M. Luis from IQCC We wish him good luck
Previously, an unexpected Co-catalysed remote C-H nitration of 8-aminoquinolinamide compounds was developed. This report provided a novel reactivity for Co and was assumed to proceed through the mechanistic pathway already known for analogous Cu-catalysed remote couplings of the same substrates. In order to shed light into this intriguing, and previously unobserved reactivity for Co, a
Isomer-pure poly-functionalized fullerenes are required to boost the development of fullerene chemistry in all fields. On a general basis, multi-adduct mixtures with uncontrolled regioselectivity are obtained, and the use of chromatographic purification is prohibitively costly and time consuming, especially in the production of solar cells. Single-isomer poly-functionalized fullerenes are only accessible via stoichiometric, multistep paths
Nickel-catalyzed C-F activations enabled chemo-divergent C-C formation with alkynes by chelation assistance. The judicious choice of the al-kynes electronic properties allowed the selective synthesis of double-insertion aromatic homologation or alkyne mono-annulation products by C-F/C-H activation. Based on the unambiguous crystallographic characterization of an unprecedented 9-membered nickelocyclic intermediate and extensive DFT studies, a plausible mechanistic rationale
Nickel complexes have been widely employed as catalysts in C–C and C–heteroatom bond formation reactions. While Ni(0), Ni(I), and Ni(II) intermediates are most relevant in these transformations, recently Ni(III) and Ni(IV) species have also been proposed to play a role in catalysis. Reported herein is the synthesis, detailed characterization, and reactivity of a series of