The first annual report of the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) containing the most important activities developed by the IQCC during 2023 is presented below. Writing an annual report is a valuable practice that goes beyond fulfilling regulatory requirements. It serves as a tool for communication, reflection, and strategic planning, contributing
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The C(sp3)–H bond oxygenation of a variety of cyclopropane containing hydrocarbons with hydrogen peroxide catalyzed by manganese complexes containing aminopyridine tetradentate ligands was carried out. Oxidations were performed in 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and 2,2,2-trifluoroethanol (TFE) using different manganese catalysts and carboxylic acid co-ligands, where steric and electronic properties were systematically modified. Functionalization selectively occurs at the
Last 20th March the Chemistry Department of the University of Girona opened its doors and gives the opportunity to high-school students to know our work through experimental workshops. This provides the secondary school pupils the possibility to get a feel for the research and have real-time chemistry in their hands. Some IQCC members have participated (Prof. Miquel
Precise control of substrate positioning and orientation (its proximity to the reactive unit) is often invoked to rationalize the superior enzymatic reaction rates and selectivities when compared to synthetic models. Artificial nonheme iron (IV) oxo (Fe(IV)=O) complexes react with C(sp3)-H bonds via a biomimetic Hydrogen Atom Transfer/Hydroxyl Rebound mechanism, but rates, site-selectivity and even hydroxyl
Last Thursday 21st March the 1st IQCC Day took place. This activity is part of the Networking IQCC activities. We did an excursion around Estany de Banyoles and then we did a calçotada/BBQ. The idea is that, from now on, we will do once a every year in March. Below you can find some photos: Girona, April 2nd, 2024 For more info: ges.iqcc@udg.edu
The development of new synthetic methods for B–H bond activation has been an important research area in boron cluster chemistry, which may provide opportunities to broaden the application scope of boron clusters. Herein, we present a new reaction strategy for the direct site-selective B–H functionalization of nido-carboranes initiated by photoinduced cage activation via a noncovalent cage···?
Joint experimental/computational studies in chemistry provide new complementary insights which are unattainable by experimental or computational chemistry alone. This is confirmed once again by a recent paper in the Proceedings of the National Academy of Sciences USA by research groups of Prof. Que (Univ. Minnesota) and Prof. Swart (ICREA and Univ. Girona). They collaborated in understanding
8th of March is International Women’s Day. The IQCC has currently a rather favourable balance in gender ratio of staff members, both at the Master level (54%), PhD level (47%), postdocs (17%) and permanent researchers staff (29%). Notably, out of the 4 most recent permanent members, 2 are men and 2 are women, reinforcing one
Last 28th February took place the 60 years celebration of Prof. Miquel Solà. This wonderful moment was celebrated by a symposium in Girona. Schedule (Aula Magna, Science Faculty) 10.30h Opening by Director of Department of Chemistry Dr. Albert Poater 0.35h Prof. Agustí Lledós – “La química teòrica des dels 80s a la UAB” 11.00h
Marc Garcia-Borràs receives Marcial Moreno-Mañas Award 2023 for young researchers of RSEQ-Cat This week the Real Sociedad Española de Química (RSEQ) announced that Dr. Marc Garcia-Borràs, Ramón y Cajal fellow at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the Marcial Moreno-Mañas Award 2023, for his scientific career of quality and excellence. The Marcial Moreno-Mañas Prize for Young Investigators