A pure computational paper by Miquel Solà, Albert Poater and co-workers has been undertaken to favour the generation of H2, once known experimentally by Milstein and coworkers that Mn-pincer could catalyze the acceptorless dehydrogenative coupling of nitriles and alcohols to yield acrylonitriles. The reaction mechanism proposed in that work contained some intermediates that, in most
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After some recent papers in Nature, and Nature by members of the IQCC, and in Nature and Science by former IQCC members, right now we have a new entry: Today a former IQCC member (Davide Angelone) published in Science, with the publication of “Organic synthesis in a modular robotic system driven by a chemical programming language”. Davide defended his
Today appeared in Angewandte Chemie a paper by Sílvia Osuna and co-workers where they used Markov state models to discover hidden conformations. Enzymes exist as an ensemble of conformational states, whose populations can be shifted by substrate binding, allosteric interactions, but also by introducing mutations to their sequence. Tuning the populations of the enzyme conformational
Today, Miquel Costas and co-workers reported in JACS on the trapping of Fe(III)=oxo species. Terminal non-heme iron(IV)-oxo compounds are among the most powerful and best studied oxidants of strong C-H bonds. In contrast to the increasing number of such complexes (>80 thus far), corresponding one-electron-reduced derivatives are much rarer and presumably less stable, and only two
Starting 1stOctober 2018, Dariusz W. Szczepanik has become a Marie Sk?odowska-Curie postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Dr. Szczepanik obtained his PhD at the Jagiellonian University (UJ) in 2013 with academic honours. His doctoral research in the field of mathematical chemistry, under the supervision of Prof.
At the Second European Symposium On Chemical Bondingthat took place in Oviedo (Sep. 3-7), Marc Montilla won one of the Poster Prizes, for his poster on “Applications of an energy-based origin-independent decomposition of nonlinear optical properties”. Congratulations Marc!
This year has been a splendid year for Lorenzo D’Amore, where he has presented his poster “A Highly Reactive Oxoiron(IV) Complex Supported By Bioinspired N3O Macrocyclic Ligand” at three conferences, and has won a poster prize at all three!!! Girona Seminar (Apr. 6): Nature Chemistry Poster Prize Final Workshop of ECOSTBio COST Action CM1305 (Apr. 11): Chemistry-European
Aliphatic C–H bond functionalization is at the frontline of research because it can provide straightforward access to simplified and cost-effective synthetic procedures. A number of these methodologies are based on hydrogen atom transfer (HAT), which, as a consequence of the inert character of C–H bonds, often represents the most challenging step of the overall process.
During the 43rd International Conference on Coordination Chemistry (ICCC2018) that was held from July 30 to August 4, 2018 in Sendai, Japan, Laia Vicens won the poster prize for Session 16 on “Bioinspired small molecule activation”. Her poster had as title “Combination of iron coordination compounds and peptides in bioinspired oxidation reactions: designing artificial enzymes”. Congratulations
Albert Artigas, Anna Pla-Quintana, Agustí Lledó, Anna Roglans, and Miquel Solà, members of the DiMoCat group of the Institute of Computational Chemistry and Catalysis, have developed a synthetic method to generate open-cage fullerenes in a catalytic process. The Rh(I) catalyst employed is able to promote not only the [2+2+2] cycloaddition reaction but also the subsequent