Anna Company has been awarded one of the four Young Researcher awards given by the Spanish Royal Society of Chemistry (Real Sociedad Española de Química- RSEQ). These are individual awards designed to recognize young scientists (up to 40 years old, or 10 years after the PhD defense) that have shown scientific leadership in their area.
Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
- +34 972 41 83 57
News
Endohedral metallofullerenes (EMFs) have attracted much attention since their discovery because of their extraordinary properties and potential applications. The synthesis of EMFs from a carbon soot sample of an arc discharge or laser vaporization leads to many different EMFs that are obtained in different relative abundances. Few of them, like the Sc3N@Ih-C80 trimetallic nitride template
Today two members of the IQCC were awarded the prestigious Humboldt fellowship with which they can continue their research careers in Berlin. Both researchers, Teresa Corona and Òscar Torres, recently defended their PhD thesis with success on “Understanding C-H oxidation and amination reactions performed by late first-row transition metals: trapping high-valent metal-O/N species” (Teresa Corona,
Density functional theory (DFT) calculations have been used to describe the first turnover of an olefin metathesis reaction calling for a new in silico family of homogenous Ru-based catalysts bearing a phosphine–phosphonium ylide ligand, with ethylene as a substrate. Equal to conventional Ru-based catalysts bearing an N-heterocyclic carbene (NHC) ligand, the activation of these congeners
Lyses and formation of the O–O bond constitute key reactions in Biochemistry. A quite common feature of these reactions in biological systems is that they are catalyzed by first row transition metals, among which, iron, manganese and copper are prevalent. Their ability to support different oxidation states, especially high-valent metal-oxo species in the cases of
A self-assembled Cu(II)-based nanocapsule enables efficient and straightforward isolation of Sc3N@C80 from arc-processed raw soot. The newly designed Cu(II)-based supramolecular nanocapsule 5·(OTf)8 was used to effectively entrap fullerenes and endohedral metallofullerenes (EMFs) with different affinities depending on their size and shape. Moreover, we took advantage of the sharply different entrapment abilities of the 5·(OTf)8 cage
The Marie Curie IF project named EnzVolNet (H2020-MSCA-IF-2016-753045) has been selected for funding (158,121.60€/2 years). The project aims to engineer enzymes for stand-alone function for the synthesis of pharmaceutically relevant targets. This corresponds to the first Marie Curie project of Dr. Osuna research team (CompBioLab). Congatulations Javi and Sílvia!
We demonstrate the application of infrared photodissocation spectroscopy for determination of the Fe=O stretching frequencies of high-valent iron(IV)-oxo complexes [(L)Fe(O)(X)]2+/+ (L = TMC, N4Py, PyTACN, and X = CH3CN, CF3SO3, ClO4, CF3COO, NO3, N3). We show that the values determined by resonance Raman spectroscopy in acetonitrile solutions are on average 9 cm-1 red-shifted with respect
In metal-mediated O2 activation, nickel(II) compounds hardly play a role, but recently it has been shown that enzymes can use nickel(II) for O2 activation. Now a low-coordinate Lewis acidic nickel(II) complex has been synthesized that reacts with O2 to give a nickel(II) organoperoxide, as proposed for the enzymatic system. Its formation was studied further by
Following today’s Nobel ceremony from Stockholm, it is our honor to announce the first two speakers of the Girona Seminar 2018, which will take place in Girona from April 4-6, 2018. Prof. Larry Que (Minnesota) has been a regular collaborator, mentor and supervisor of several members of the IQCC. He has published ca. 500 papers