We report here a computational study on a series of FeII, FeIII, and FeIV hydroxo/oxoiron complexes with a broad palette of ligands. We are interested in assessing the robustness of widely used density functionals for their prediction and description of structures and spin states for the examined oxoiron complexes. We have used a variety of density
Institut de Química Computacional i Catàlisi
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News
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 (Oriol Planas) publishes in Science as first author, with the publication of “Fluorination of arylboronic esters enabled by bismuth redox catalysis”. Oriol defended his
István has left us. I first met prof. István Mayer in 1998, when I was on my first pre-doctoral stay in Heidelberg. I was just starting to study his work on basis set superposition error correction and I think he found kind of amusing that a Ph.D. student from Girona became so interested in his
Olefin metathesis seems to be a complex chemical reaction, but if we say that leads to the formation of polymers, i.e. plastics, it is really simple and it is valid in any item that currently we have in our hands. This field of olefin metathesis is mature, after the Nobel Prize in 2005 of Chauvin,
The formidable challenges of controlling site-selectivity, enantioselectivity and product chemoselectivity, make asymmetric C-H oxidation a generally unsolved problem for non-enzymatic systems. Discrimination between the two enantiotopic C-H bonds of an unactivated methylenic group is particularly demanding and so far unprecedented, given the similarity between their environments and the facile overoxidation of the initially formed hydroxylation
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
In situ oxidation of the GaI compound NacNacGa by either N2O or pyridine oxide results in the generation of a labile monomeric oxide, NacNacGa(O), which can easily cleave the C?H bonds of aliphatic and aromatic substrates featuring good donor sites. The products of this reaction are gallium organyl hydroxides. DFT calculations show that these reactions
Next Thursday, 19 december, 10.30-13.15h, will take place the Christmas edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum provides the opportunity for young researchers (and more advanced researchers) to present their work to a wide audience. This will lead to better knowledge of the work that is being
The burning of fossil fuels is causing a global climatic emergency. In order to solve this crisis, it is very important to improve the efficiency of the production of renewable energies by transforming carbon dioxide into carbon-based fuels. Recently, IQCC researcher Josep M. Luis in collaboration with ICIQ’s Lloret group, determined the mechanism and bottlenecks
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