High-valent terminal copper–nitrene species have been postulated as key intermediates in copper-catalyzed aziridination and amination reactions. The high reactivity of these intermediates has prevented their characterization for decades, thereby making the mechanisms ambiguous. Very recently, the Lewis acid adduct of a copper–nitrene intermediate was trapped at ?90?°C and shown to be active in various oxidation
Institut de Química Computacional i Catàlisi
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One of the Plenary Speakers of the Girona Seminar, Prof. Borovik (UC Irvine), asked Prof. Swart for his help in understanding where the proton goes in a high-valent “Fe(IV)-hydroxo” complex. Together with Adrià Romero, they were able to figure out that there were four viable possibilities where the proton would be either at the “oxo”-oxygen,
Terminal high-valent metal–oxygen species are key reaction intermediates in the catalytic cycle of both enzymes (e.g., oxygenases) and synthetic oxidation catalysts. While tremendous efforts have been directed toward the characterization of the biologically relevant terminal manganese–oxygen and iron–oxygen species, the corresponding analogues based on late-transition metals such as cobalt, nickel or copper are relatively scarce.
This September, our former member of IQCC Marc Garcia-Borràs was awarded the Premi Extraordinari for the best PhD thesis in 2015 from the University of Girona. Last year, he defended with success his PhD thesis on “Structure and reactivity of endohedral (metallo)fullerenes”, supervised by Josep M. Luis and Miquel Solà. Now, Marc is continuing his research as a
The IQCC will be organizing a special one-day symposium on Friday October 21 in the afternoon (Aula Magna, Fac. Ciències UdG, 15.30-20.00h), with three internationally renowned speakers in the field of supramolecular chemistry. In supramolecular chemistry the chemical systems are built up from molecular subunits that are held together by non-covalent interactions. These may be weak
Introduction Since 1993 the Institut de Química Computacional i Catàlisi (IQCC) has been organizing the biannual series of conferences called the Girona Seminars. The early editions (until 2003) were focused on molecular similarity (main organizer Prof. Ramon Carbó-Dorca), which changed in 2006 when every new edition a different topic was chosen (main organizer Prof. Miquel
Achieving high selectivity among different nucleophiles has been a hard nut to crack in Cu-catalyzed Ullmann C–O and C–N couplings. The cover art of the Journal of Organic Chemistry illustrates that a precise selection of the auxiliary ligand is the key to achieving orthogonal selectivities in the arylation of mixed nucleophiles. In a similar manner,
Sílvia Osuna 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.
The research team of IQCC formed by Miquel Solà, Juan Pablo Martínez, Pedro Salvador and Ferran Feixas, and coordinated by Albert Poater, has been chosen as best project in the VALCHEM2016 call for transfer of knowledge and technology to the industry by the Research Network in Theoretical and Computational Chemistry (XRCTC) with a proposal based
Jordi Poater (ICREA Research Professor at Univ. Barcelona, ex-IQCC member), Miquel Solà from the Institute of Computational Chemistry and Catalysis (IQCC) and Clara Viñas and Francesc Teixidor from the Institute of Materials Science of Barcelona (CSIC, ICMAB) have shown that aromatic closo boron hydride clusters can be categorized into different series, according to the n value of the Hückel