Recent PostsPerspective article published in ACS Catalysis Appointed Senior Researcher at the Hylleraas Centre for Quantum Molecular Sciences ! New Center of Excellence ! The Hylleraas Center for Quantum Molecular Sciences Visiting Scholarship with the Tilley group at UC Berkeley Open-Access Gold(III) at Dalton Transactions Watch us on YouTube! Development of new hydroamination catalysts published in ACS Catalysis Keynote speaker at the Girona Seminar Review on Catalytic Water Oxidation Published in Adv. Organomet. Chem. Ainara Nova is awarded with a FRIPRO Young Talent grant
Working together with Ainara Nova at the Hylleraas Centre of Excellence for Quantum Molecular Sciences, we published a Perspective article in ACS Catalysis on the design of metal catalysts for cross-coupling reactions. The article was among the most-read of the ACS Catalysis journal, after its publication on April 2018. Cross-coupling catalysts enable the fast and clean production of valuable chemicals, including pharmaceutical drugs and advanced materials. In general, catalysts transform reactants into products without being consumed, by means of a cyclic mechanism. In this mechanism, known as catalytic cycle, the last chemical reaction connects directly to the first by recovering the catalyst. Traditionally, research on catalyst design has focused on the chemical reactions occurring within the cycle. Over a period of 6 years, in a series of collaborative studies with the group of Prof. Hazari (Yale Univ., USA), we combined state-of-the-art computational and experimental techniques to study reactions taking place outside the cycle. The project involved the training of three students through international PhD exchange programs. The molecular understanding of the unproductive 'off-cycle' reactions provided new opportunities to design catalysts with enhanced activity and robustness. The studies showed that certain molecular fragments of the catalyst, which would otherwise play an spectator role in the reaction, can be modified to prevent detrimental off-cycle reactions. This approach also showed promise in the current attempts to replace commonly used metals, like palladium, by cheaper and environmentally friendly alternatives, like nickel. The work was strongly supported since 2012 by the Research Council of Norway through the Centre of Excellence for Theoretical and Computational Chemistry. We also obtained generous funding from the Marie Curie and NSF GROW programs.
I started my research in Norway in the fall of 2012 at the CTCC Research Center of Excellence. Though I started with a Postdoctoral position with both Mats Tilset and Trygve Helgaker as scientists in charge, I should acknowledge both of them for the total freedom and independence that I was given from the first day. In 2014, I was awarded a Marie-Curie fellowship which allowed to upgrade my temporary position to Researcher until 2018. From a scientific point of view, 2012-2018 was a very productive period, with more than 35 publications and 1,800 citations. Thanks to the success of the CTCC, in 2017 the Department of Chemistry at the University of Oslo was awarded a new Research Center of Excellence - The Hylleraas Centre for Quantum Molecular Sciences. On February 1st, I was appointed permanent Senior Researcher at the Hylleraas Centre, in which I will act as co-PI of the Catalysis section.
After the great achievements of the CTCC (Center for Theoretical and Computational Chemistry), the Research Council of Norway granted the Universities of Oslo and Tromsø with a new SFF Center of Excellence - The Hylleraas Center for Quantum Molecular Sciences; for the period 2017-2027, with one mid-term evaluation. The Center is named after Egil Hylleraas, a Norwegian Theoretical Physicist known for his fundamental work on predicting the ground state energy of two-electron atoms. The main focus of the Center will be on matter-radiation interactions and, following the success of the CTCC, will also involve a Catalysis section. The Hylleraas Center will be an excellent research environment to develop our current projects on catalytic water oxidation and carbon dioxide reduction, in both molecular systems and nanoporous materials.
During a period of 3 months (Feb-May'17), and thanks to the support of the CTCC, I enjoyed a visiting scholarship at the Department of Chemistry of UC Berkeley. I was hosted by the group of Prof. Tilley, where I used my expertise on computational chemistry to contribute to the study of cobalt-oxide cubanes modified by edge-Co-by-Mn substitution and other structural modifications.
Thanks to the support of the University of Oslo, our two recent articles in Dalton Transactions on gold(III) chemistry, 1) Coordination and insertion of alkenes and alkynes in AuIII complexes: nature of the intermediates from a computational perspective and 2) Small-molecule activation at Au(III): metallacycle construction from ethylene, water, and acetonitrile, will be Open-Access available. Enjoy!
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© D. Balcells, except where noted.