The incarceration of o?benzyne and 27 other guest molecules within hemicarcerand 1, as reported experimentally by Warmuth, and Cram and co?workers, has been studied by density functional theory (DFT). The 1H-NMR chemical shifts, rotational mobility, and conformational preference of the guests within the supramolecular cage were determined, which showed intriguing correlations of the chemical shifts
Institut de Química Computacional i Catàlisi
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Month: January 2020
During the 11th meeting of Young Researchers of the Catalan Countries (XI Trobada de Joves Investigadors dels Països Catalans) that was held from January 28 to 30 in Vilanova i la Geltrú, Spain, Pau Besalú won the best seminar prize. His oral presentation had as title “New optimally?tuned range?separated density functional theory for the accurate calculation
Next Friday (31st of January, 11h, Aula Magna, Faultat de Ciències) will take place the defense of the doctoral thesis of Albert Artigas Ruf titled “Cyclization reactions for the functionalization of fullerenes: Experimental and theoretical studies” supervised by Dr Anna Roglans, Dr Miquel Solà and Dr Agustí Lledó from IQCC We wish him good luck and all the best!
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
After some recent papers in Nature, and Nature by members of the IQCC, and in Nature, Science 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 PhD
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